Detailed information for compound 70199

Basic information

Technical information
  • TDR Targets ID: 70199
  • Name: 7-chloro-2-methyl-3-(2-methylphenyl)-4-oxo-1, 2-dihydroquinazoline-6-sulfonamide
  • MW: 365.835 | Formula: C16H16ClN3O3S
  • H donors: 2 H acceptors: 3 LogP: 2.78 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(=O)(=O)N
  • InChi: 1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)
  • InChiKey: AQCHWTWZEMGIFD-UHFFFAOYSA-N  


Substructure search Similarity search

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Synonyms

  • Metolazona [INN-Spanish]
  • Metolazone
  • Metolazonum [INN-Latin]
  • 7-chloro-2-methyl-3-(o-tolyl)-4-oxo-1,2-dihydroquinazoline-6-sulfonamide
  • 7-chloro-4-keto-2-methyl-3-(o-tolyl)-1,2-dihydroquinazoline-6-sulfonamide
  • 7-chloro-4-keto-2-methyl-3-(2-methylphenyl)-1,2-dihydroquinazoline-6-sulfonamide
  • 17560-51-9
  • Prestwick0_000112
  • SPBio_001842
  • NINDS_000275
  • NCGC00093985-02
  • NCGC00093985-03
  • KBioSS_000936
  • Spectrum_000456
  • 2-Methyl-3-o-tolyl-6-sulfamyl-7-chloro-1,2,3,4-tetrahydro-4-quinazolinone
  • 5-25-09-00212 (Beilstein Handbook Reference)
  • 6-Quinazolinesulfonamide, 1,2,3,4-tetrahydro-7-chloro-2-methyl-4-oxo-3-o-tolyl-
  • 6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-
  • 6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-4-oxo-3-o-tolyl-
  • 7-Chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-6-quinazolinesulfonamide
  • 7-Chloro-1,2,3,4-tetrahydro-2-methyl-4-oxo-3-o-tolyl-6-quinazolinesulfonamide
  • BRN 0965506
  • Diulo
  • EINECS 241-539-3
  • HSDB 3367
  • Metalozone
  • Metenix
  • Metolazone [USAN:BAN:INN:JAN]
  • Microx
  • Mykrox
  • Oldren
  • SR 720-22
  • Zaroxolyn
  • SPBio_002063
  • KBioGR_000897
  • Spectrum2_001741
  • KBio2_000936
  • NCGC00093985-01
  • KBio1_000275
  • NCGC00093985-04
  • KBio2_006072
  • KBio2_003504
  • Prestwick_333
  • Prestwick1_000112
  • DivK1c_000275
  • Spectrum4_000229
  • M1195_SIGMA
  • D00431
  • Metolazone (JAN/USP/INN)
  • Zaroxolyn (TN)
  • SPECTRUM2300325

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL No references
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Starlite/ChEMBL No references
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL No references
Homo sapiens androgen receptor Starlite/ChEMBL No references
Homo sapiens Bloom syndrome, RecQ helicase-like Starlite/ChEMBL No references
Homo sapiens carbonic anhydrase VII Starlite/ChEMBL References
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii ATP-dependent DNA helicase-related Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Eukaryotic-type carbonic anhydrase family protein Get druggable targets OG5_127628 All targets in OG5_127628
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) carbonic anhydrase 3 Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum ko:K03654 ATP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Treponema pallidum ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania donovani ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Cryptosporidium parvum RecQ bloom helicase (RNA helicase+hrdc) Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Entamoeba histolytica recQ family helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus multilocularis ATP dependent DNA helicase Q5 Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania braziliensis ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis bloom syndrome protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium knowlesi ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei ATP-dependent DNA helicase Q1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) RecQ helicase Get druggable targets OG5_126644 All targets in OG5_126644
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium yoelii ATP-dependent DNA helicase recQ-related Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Get druggable targets OG5_127628 All targets in OG5_127628
Candida albicans DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Putative carbonic anhydrase 5 precursor Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) ATP-dependent DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma brucei gambiense ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Plasmodium falciparum ATP-dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni DNA helicase recq5 Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium falciparum ADP-dependent DNA helicase RecQ Get druggable targets OG5_126644 All targets in OG5_126644
Babesia bovis ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma mansoni DNA helicase recq1 Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Giardia lamblia Sgs1 DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Bloom's syndrome protein homolog Get druggable targets OG5_126644 All targets in OG5_126644
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania mexicana carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus multilocularis ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum Bloom syndrome protein homolog, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania infantum ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium berghei ADP-dependent DNA helicase RecQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania donovani carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Theileria parva DNA helicase, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus granulosus ATP dependent DNA helicase Q1 Get druggable targets OG5_126644 All targets in OG5_126644
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative Get druggable targets OG5_126644 All targets in OG5_126644
Echinococcus multilocularis carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni blooms syndrome DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq1, putative Get druggable targets OG5_126644 All targets in OG5_126644
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126644 All targets in OG5_126644
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Cryptosporidium hominis DEAD/DEAH box helicase Get druggable targets OG5_126644 All targets in OG5_126644
Trichomonas vaginalis DNA helicase recq, putative Get druggable targets OG5_126644 All targets in OG5_126644
Entamoeba histolytica recQ family DNA helicase Get druggable targets OG5_126644 All targets in OG5_126644
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
Leishmania infantum acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase VII 208 aa 212 aa 33.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tyrosine protein kinase HCK 0.00353103 0.0606377 0.0606377
Echinococcus granulosus tyrosine protein kinase Lyn 0.00439988 0.0861135 0.0861135
Loa Loa (eye worm) matrixin family protein 0.0204188 0.555813 0.546836
Echinococcus granulosus tyrosine protein kinase Fyn 0.00439988 0.0861135 0.0861135
Echinococcus multilocularis carbonic anhydrase 0.0146459 0.386542 0.386542
Echinococcus multilocularis carbonic anhydrase II 0.0355677 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.00439988 0.0861135 0.0861135
Echinococcus multilocularis aldo keto reductase 0.00213858 0.0198088 0.0198088
Echinococcus multilocularis carbonic anhydrase 0.0146459 0.386542 0.386542
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0112127 0.285874 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00213858 0.0198088 0.0198088
Schistosoma mansoni tyrosine kinase 0.00439988 0.0861135 0.0676446
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00439988 0.0861135 0.0861135
Echinococcus multilocularis aldo keto reductase 0.00213858 0.0198088 0.0198088
Echinococcus granulosus carbonic anhydrase 0.0146459 0.386542 0.386542
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00213858 0.0198088 0.0198088
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0334724 0.938562 0.938562
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00397092 0.0735357 0.0735357
Onchocerca volvulus 0.00920618 0.227041 0.386625
Loa Loa (eye worm) TK protein kinase 0.00353103 0.0606377 0.041654
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00213858 0.0198088 0.0198088
Echinococcus multilocularis tyrosine protein kinase Src64B 0.00439988 0.0861135 0.0861135
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Echinococcus granulosus carbonic anhydrase II 0.0355677 1 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.00439988 0.0861135 0.0861135
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.00439988 0.0861135 0.0861135
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0146459 0.386542 0.374144
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0355677 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Echinococcus granulosus hypothetical protein 0.00213858 0.0198088 0.0198088
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0355677 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00213858 0.0198088 0.0198088
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.00213858 0.0198088 0.069292
Schistosoma mansoni hypothetical protein 0.0130535 0.339851 0.32651
Trypanosoma brucei carbonic anhydrase-like protein 0.0355677 1 1
Brugia malayi Matrixin family protein 0.00920618 0.227041 0.211421
Schistosoma mansoni jun-related protein 0.0105933 0.267714 0.252915
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00213858 0.0198088 0.0198088
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00213858 0.0198088 0.0198088
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0146459 0.386542 0.374144
Echinococcus granulosus tyrosine kinase 0.00397092 0.0735357 0.0735357
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00213858 0.0198088 0.0198088
Echinococcus granulosus aldo keto reductase 0.00213858 0.0198088 0.0198088
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.00920618 0.227041 0.211421
Schistosoma mansoni carbonic anhydrase-related 0.0146459 0.386542 0.374144
Brugia malayi protein-tyrosine kinase 0.00397092 0.0735357 0.0548126
Brugia malayi Matrixin family protein 0.0222597 0.60979 0.601904
Echinococcus multilocularis tyrosine protein kinase Src42A 0.00384742 0.0699145 0.0699145
Loa Loa (eye worm) hypothetical protein 0.0146459 0.386542 0.374144
Trichomonas vaginalis aldo/keto reductase, putative 0.00213858 0.0198088 0.5
Loa Loa (eye worm) matrix metalloproteinase 0.00920618 0.227041 0.211421
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0112127 0.285874 0.271442
Echinococcus multilocularis carbonic anhydrase 0.0146459 0.386542 0.386542
Schistosoma mansoni carbonic anhydrase-related 0.0146459 0.386542 0.374144
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00213858 0.0198088 0.0198088
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00213858 0.0198088 0.5
Loa Loa (eye worm) hypothetical protein 0.0146459 0.386542 0.374144
Echinococcus granulosus aldo keto reductase 0.00213858 0.0198088 0.0198088
Loa Loa (eye worm) hypothetical protein 0.00920618 0.227041 0.211421
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0146459 0.386542 0.374144
Loa Loa (eye worm) hypothetical protein 0.0112127 0.285874 0.271442
Echinococcus granulosus tyrosine protein kinase Src42A 0.00439988 0.0861135 0.0861135
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.00397092 0.0735357 0.0735357
Trichomonas vaginalis aldo/keto reductase, putative 0.00213858 0.0198088 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00213858 0.0198088 0.0198088
Echinococcus granulosus tyrosine protein kinase HCK 0.00353103 0.0606377 0.0606377
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00439988 0.0861135 0.0861135
Loa Loa (eye worm) hypothetical protein 0.0126719 0.328662 0.315095
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.00439988 0.0861135 0.0861135
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00213858 0.0198088 0.0198088
Echinococcus granulosus jun protein 0.0129608 0.337131 0.337131
Onchocerca volvulus Matrilysin homolog 0.00920618 0.227041 0.386625
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00213858 0.0198088 0.0198088
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00213858 0.0198088 0.0198088
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0146459 0.386542 0.374144
Brugia malayi bZIP transcription factor family protein 0.0129608 0.337131 0.323735
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00213858 0.0198088 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0355677 1 1
Onchocerca volvulus Matrilysin homolog 0.0204188 0.555813 1
Brugia malayi Matrixin family protein 0.00920618 0.227041 0.211421
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00213858 0.0198088 0.0198088
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Brugia malayi Matrixin family protein 0.00920618 0.227041 0.211421
Leishmania major carbonic anhydrase-like protein 0.0355677 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0355677 1 1
Echinococcus multilocularis jun protein 0.0129608 0.337131 0.337131
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0355677 1 1
Schistosoma mansoni hypothetical protein 0.0105933 0.267714 0.252915
Echinococcus granulosus tyrosine protein kinase Blk 0.00397092 0.0735357 0.0735357
Brugia malayi hypothetical protein 0.0103045 0.259245 0.244275
Mycobacterium ulcerans hydrolase 0.0112127 0.285874 0.612757
Toxoplasma gondii hypothetical protein 0.0146459 0.386542 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.00439988 0.0861135 0.0861135
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0146459 0.386542 0.374144
Schistosoma mansoni carbonic anhydrase 0.0146459 0.386542 0.374144
Onchocerca volvulus 0.0103045 0.259245 0.446705
Echinococcus granulosus tyrosine protein kinase Src42A 0.00384742 0.0699145 0.0699145
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.00439988 0.0861135 0.0861135
Brugia malayi Matrixin family protein 0.00920618 0.227041 0.211421
Mycobacterium leprae PROBABLE HYDROLASE 0.0112127 0.285874 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0129608 0.337131 0.337131
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0355677 1 1
Loa Loa (eye worm) matrixin family protein 0.0222597 0.60979 0.601904
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00213858 0.0198088 0.0198088
Schistosoma mansoni hypothetical protein 0.0146459 0.386542 0.374144
Loa Loa (eye worm) hypothetical protein 0.00920618 0.227041 0.211421
Giardia lamblia Aldose reductase 0.00213858 0.0198088 0.5
Echinococcus granulosus carbonic anhydrase 0.0146459 0.386542 0.386542
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00213858 0.0198088 0.0198088
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0129608 0.337131 0.337131
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.00213858 0.0198088 0.5
Giardia lamblia Aldose reductase 0.00213858 0.0198088 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0204188 0.555813 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00213858 0.0198088 0.0198088
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0355677 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00213858 0.0198088 0.0198088
Echinococcus granulosus tyrosine protein kinase Fyn 0.00439988 0.0861135 0.0861135
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00213858 0.0198088 0.0198088
Echinococcus granulosus tyrosine protein kinase Fyn 0.00439988 0.0861135 0.0861135
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.00439988 0.0861135 0.0861135
Brugia malayi SRC-1 0.00439988 0.0861135 0.0676446
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0146459 0.386542 0.374144
Echinococcus multilocularis aldo keto reductase 0.00213858 0.0198088 0.0198088
Echinococcus multilocularis aldo keto reductase 0.00213858 0.0198088 0.0198088
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0355677 1 1
Brugia malayi Hemopexin family protein 0.0130535 0.339851 0.32651
Echinococcus multilocularis tyrosine protein kinase Blk 0.00397092 0.0735357 0.0735357
Entamoeba histolytica protein kinase, putative 0.00353103 0.0606377 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.00439988 0.0861135 0.0861135
Echinococcus granulosus aldo keto reductase 0.00213858 0.0198088 0.0198088
Mycobacterium ulcerans hypothetical protein 0.0169472 0.454019 1
Onchocerca volvulus 0.0130535 0.339851 0.59709
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0146459 0.386542 0.374144
Echinococcus multilocularis tyrosine protein kinase Fgr 0.00439988 0.0861135 0.0861135
Plasmodium falciparum carbonic anhydrase 0.0146459 0.386542 0.5
Echinococcus granulosus carbonic anhydrase 0.0146459 0.386542 0.386542
Loa Loa (eye worm) TK protein kinase 0.00397092 0.0735357 0.0548126
Echinococcus multilocularis tyrosine protein kinase Srms 0.00397092 0.0735357 0.0735357
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0334724 0.938562 0.938562
Echinococcus granulosus aldo keto reductase family 1 member B4 0.00213858 0.0198088 0.0198088
Loa Loa (eye worm) SRC-1 0.00439988 0.0861135 0.0676446
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.00213858 0.0198088 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Loa Loa (eye worm) hypothetical protein 0.0146459 0.386542 0.374144
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.00213858 0.0198088 0.0198088
Trichomonas vaginalis aldo-keto reductase, putative 0.00213858 0.0198088 0.5
Schistosoma mansoni tyrosine kinase 0.00439988 0.0861135 0.0676446
Loa Loa (eye worm) hypothetical protein 0.00920618 0.227041 0.211421

Activities

Activity type Activity value Assay description Source Reference
% absorbed (ADMET) = 64 % % absorbed in human GI-tract ChEMBL. 11300874
% absorbed (ADMET) = 64 % % absorbed in human GI-tract ChEMBL. 11300874
Absorption (ADMET) = 64 % Percent of the drug absorbed after administration to humans was determined ChEMBL. 10346926
Absorption (ADMET) = 64 % Percent of the drug absorbed after administration to humans was determined ChEMBL. 10346926
Activity (ADMET) = 0 % Tested for fraction of oral dose absorbed orally in humans ChEMBL. 15857133
Activity (ADMET) = 0.64 % Human intestinal absorption in po dosed human ChEMBL. 20022146
CL (ADMET) = 0.3 ml/min.kg Hepatic clearance in human ChEMBL. 20070106
CL (ADMET) = 1.4 ml/min.kg Total body clearance in human ChEMBL. 19445515
CL (ADMET) = 1.4 ml/min.kg Total clearance in human ChEMBL. 20070106
CL_renal (ADMET) = 1.1 ml/min.kg Renal clearance in human ChEMBL. 20070106
CL_renal (ADMET) = 1.12 ml/min.kg Renal clearance in human ChEMBL. 19445515
FA (ADMET) = 64 Fraction absorbed after oral administration in humans ChEMBL. 11384238
FA (ADMET) = 64 % Percent of drug absorbed by human intestine after oral administration ChEMBL. 11020286
FA (ADMET) = 64 % Fraction absorbed in human intestine after oral administration compound was measured ChEMBL. 15658873
FA (ADMET) = 64 % Percent of drug absorbed by human intestine after oral administration ChEMBL. 11020286
Fabs (ADMET) = 64 % Fraction absorbed in human ChEMBL. 21051535
IC50 (binding) DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Serine/Threonine Kinase PKCalpha enzyme inhibition (substrate: Histone) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Serine/Threonine Phosphatase, PPP3CA (Calcineurin, PP2B) enzyme inhibition (substrate: DiFMUP) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 2A6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Peptidase, ELA2 (Neutrophil Elastase 2) enzyme inhibition (substrate: N-MeOSuc-Ala-Ala-Pro-Val-pNA) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Insulin radioligand binding (ligand: [125I] Insulin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Cannabinoid CB1 radioligand binding (ligand: [3H] SR141716A) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Estrogen ERbeta radioligand binding (ligand: [3H] Estradiol) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adenosine A1 radioligand binding (ligand: DPCPX) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Tyrosine Kinase, Fyn enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Glycine, Strychnine-Sensitive radioligand binding (ligand: [3H] Strychnine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Tachykinin NK1 radioligand binding (ligand: [3H] Substance P) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Opiate delta1 (OP1, DOP) radioligand binding (ligand: [3H] Naltrindole) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Nitric Oxide Synthase, Inducible (iNOS) enzyme inhibition (substrate: L-Arginine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Calcitonin radioligand binding (ligand: [125I] Calcitonin (salmon)) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, ERK1 enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Chemokine CCR2B radioligand binding (ligand: [125I] MCP-1) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Endothelin ETA radioligand binding (ligand: [125I] Endothelin-1) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Leukotriene LTC4 Synthase enzyme inhibition (substrate: LTA4) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Melanocortin MC4 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Chemokine CXCR2 (IL-8B) radioligand binding (ligand: [125I] IL-8) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Angiotensin AT2 radioligand binding (ligand: [125I] CGP-42112A) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Chemokine CXCR1 (IL-8A) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: HMG-CoA Reductase enzyme inhibition (substrate: [14C]HMG-CoA) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protease, Matrix Metalloprotease-9 (MMP-9) enzyme inhibition (substrate: Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Neuropeptide Y Y1 radioligand binding (ligand: [125I] Peptide YY) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Chemokine CCR4 radioligand binding (ligand: [125I] TARC) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Melanocortin MC3 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adenosine A2A radioligand binding (ligand: AB-MECA) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Acetylcholinesterase enzyme inhibition (substrate: acetylthiocholine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Tyrosine Kinase, EGF Receptor enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Cholecystokinin CCKA radioligand binding (ligand: [3H] L-364,718) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Nitric Oxide Synthase, Neuronal (nNOS) radioligand binding (ligand: [3H]L-Arginine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Vasoactive Intestinal Peptide VIP1 radioligand binding (ligand: [125I] VIP) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Neuropeptide Y Y2 radioligand binding (ligand: [125I] Peptide YY) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Peptidase, Matrix Metalloprotease-1 (MMP-1) enzyme inhibition (substrate: Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Cysteinyl leukotriene receptor 1 radioligand binding (ligand: [3H]LTD4) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Melanocortin MC5 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Carbonic Anhydrase II enzyme inhibition (substrate: 4-Nitrophenyl acetate (4-NPA)) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protease, Cathepsin G enzyme inhibition (substrate: Suc-Ala-Ala-Pro-Phe-AMC) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protease, Caspase 1 enzyme inhibition (substrate: Ac-YVAD-AMC) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT4 radioligand binding (ligand: [3H] GR-113808) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Peptidase, Angiotensin Converting Enzyme enzyme inhibition (substrate: FAPGG) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 2E1 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Adrenergic beta3 radioligand binding (ligand: [125I] Cyanopindolol) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Platelet Activating Factor (PAF) radioligand binding (ligand: [3H] PAF) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Phosphodiesterase PDE5 enzyme inhibition (substrate: [3H]cGMP + cGMP) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Bradykinin B2 radioligand binding (ligand: [3H] Bradykinin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, ERK2 enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Protein Tyrosine Kinase, LCK enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Chemokine CCR5 radioligand binding (ligand: [125I] MIP-1alpha) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Vasopressin V1A radioligand binding (ligand: [125I] PhenylacetylTyr(Me)PheGlnAsnArgProArgTyr) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone) ChEMBL. No reference
IC50 (binding) DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid) ChEMBL. No reference
IC50 (functional) = -4.9 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR green assay ChEMBL. 19734910
Inhibition (ADMET) = 62.42289792 % Inhibition of sodium fluorescein uptake in OATP1B1-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Inhibition (ADMET) = 66.79076662 % Inhibition of sodium fluorescein uptake in OATP1B3-transfected CHO cells at an equimolar substrate-inhibitor concentration of 10 uM ChEMBL. 23571415
Ki (binding) DRUGMATRIX: Chemokine CXCR2 (IL-8B) radioligand binding (ligand: [125I] IL-8) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Androgen (Testosterone) AR radioligand binding (ligand: [3H] Mibolerone) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Opiate delta1 (OP1, DOP) radioligand binding (ligand: [3H] Naltrindole) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 2C19 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Cyclooxygenase COX-2 enzyme inhibition (substrate: Arachidonic acid) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Serine/Threonine Phosphatase, PPP3CA (Calcineurin, PP2B) enzyme inhibition (substrate: DiFMUP) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adrenergic beta2 radioligand binding (ligand: [3H] CGP-12177) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Platelet Activating Factor (PAF) radioligand binding (ligand: [3H] PAF) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Norepinephrine Transporter radioligand binding (ligand: [125I] RTI-55) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Histamine H1, Central radioligand binding (ligand: [3H] Pyrilamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Muscarinic M5 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Dopamine D3 radioligand binding (ligand: [3H] Spiperone) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adenosine A1 radioligand binding (ligand: DPCPX) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Melanocortin MC5 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Endothelin ETA radioligand binding (ligand: [125I] Endothelin-1) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Neuropeptide Y Y1 radioligand binding (ligand: [125I] Peptide YY) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Nitric Oxide Synthase, Neuronal (nNOS) radioligand binding (ligand: [3H]L-Arginine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adenosine A2A radioligand binding (ligand: AB-MECA) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT6 radioligand binding (ligand: [3H] Lysergic acid diethylamide) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Insulin radioligand binding (ligand: [125I] Insulin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Peptidase, ELA2 (Neutrophil Elastase 2) enzyme inhibition (substrate: N-MeOSuc-Ala-Ala-Pro-Val-pNA) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Tyrosine Kinase, Fyn enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Estrogen ERalpha radioligand binding (ligand: [3H] Estradiol) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adrenergic beta1 radioligand binding (ligand: [125I] Cyanopindolol) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Carbonic Anhydrase II enzyme inhibition (substrate: 4-Nitrophenyl acetate (4-NPA)) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Vasopressin V1A radioligand binding (ligand: [125I] PhenylacetylTyr(Me)PheGlnAsnArgProArgTyr) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Opiate mu (OP3, MOP) radioligand binding (ligand: [3H] Diprenorphine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Melanocortin MC3 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Acetylcholinesterase enzyme inhibition (substrate: acetylthiocholine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Phosphodiesterase PDE5 enzyme inhibition (substrate: [3H]cGMP + cGMP) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Calcitonin radioligand binding (ligand: [125I] Calcitonin (salmon)) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, ERK2 enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Dopamine D1 radioligand binding (ligand: [3H] SCH-23390) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Chemokine CCR5 radioligand binding (ligand: [125I] MIP-1alpha) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 3A4 enzyme inhibition (substrate: 7-Benzyloxy-4-(trifluoromethyl)-coumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Angiotensin AT2 radioligand binding (ligand: [125I] CGP-42112A) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Tyrosine Kinase, LCK enzyme inhibition (substrate: Poly(Glu:Tyr)) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Dopamine D2L radioligand binding (ligand: [3H] Spiperone) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protease, Caspase 1 enzyme inhibition (substrate: Ac-YVAD-AMC) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Thromboxane Synthetase enzyme inhibition (substrate: PGH2) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 2A6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Alpha-1B adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Estrogen ERbeta radioligand binding (ligand: [3H] Estradiol) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Peptidase, Matrix Metalloprotease-1 (MMP-1) enzyme inhibition (substrate: Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Vasoactive Intestinal Peptide VIP1 radioligand binding (ligand: [125I] VIP) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Alpha-1D adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Leukotriene LTC4 Synthase enzyme inhibition (substrate: LTA4) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Chemokine CXCR1 (IL-8A) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Alpha-2A adrenergic receptor radioligand binding (ligand: MK-912) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Monoamine Oxidase MAO-A enzyme inhibition (substrate: Kynuramine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 2E1 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Chemokine CCR2B radioligand binding (ligand: [125I] MCP-1) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Melanocortin MC4 radioligand binding (ligand: [125I] NDP-alpha-MSH) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Muscarinic M2 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protease, Matrix Metalloprotease-9 (MMP-9) enzyme inhibition (substrate: Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2A radioligand binding (ligand: [3H] Ketanserin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT4 radioligand binding (ligand: [3H] GR-113808) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2C radioligand binding (ligand: [3H] Mesulergine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Opiate kappa (OP2, KOP) radioligand binding (ligand: [3H] Diprenorphine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Bradykinin B2 radioligand binding (ligand: [3H] Bradykinin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Neuropeptide Y Y2 radioligand binding (ligand: [125I] Peptide YY) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Cholecystokinin CCKA radioligand binding (ligand: [3H] L-364,718) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Serine/Threonine Kinase PKCalpha enzyme inhibition (substrate: Histone) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Alpha-1A adrenergic receptor radioligand binding (ligand: prazosin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Peptidase, Angiotensin Converting Enzyme enzyme inhibition (substrate: FAPGG) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Tachykinin NK1 radioligand binding (ligand: [3H] Substance P) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Chemokine CCR4 radioligand binding (ligand: [125I] TARC) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1B radioligand binding (ligand: [125I] Cyanopindolol) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Tachykinin NK2 radioligand binding (ligand: [3H] SR-48968) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 2D6 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adrenergic beta3 radioligand binding (ligand: [125I] Cyanopindolol) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protease, Cathepsin G enzyme inhibition (substrate: Suc-Ala-Ala-Pro-Phe-AMC) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Sigma1 radioligand binding (ligand: [3H] Haloperidol) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 1A2 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Alpha-2B adrenergic receptor radioligand binding (ligand: Rauwolscine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Muscarinic M3 radioligand binding (ligand: [3H] N-Methylscopolamine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Histamine H2 radioligand binding (ligand: [125I] Aminopotentidine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, ERK1 enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
Ki (binding) DRUGMATRIX: CYP450, 2C9 enzyme inhibition (substrate: 3-Cyano-7-ethoxycoumarin) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Cysteinyl leukotriene receptor 1 radioligand binding (ligand: [3H]LTD4) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Cannabinoid CB1 radioligand binding (ligand: [3H] SR141716A) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Progesterone radioligand binding (ligand: [3H] R-5020) ChEMBL. No reference
Ki (binding) DRUGMATRIX: HMG-CoA Reductase enzyme inhibition (substrate: [14C]HMG-CoA) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Glycine, Strychnine-Sensitive radioligand binding (ligand: [3H] Strychnine) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Protein Serine/Threonine Kinase, p38alpha enzyme inhibition (substrate: Myelin Basic Protein) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Adrenergic Alpha-2C radioligand binding (ligand: [3H] MK-912) ChEMBL. No reference
Ki (binding) DRUGMATRIX: Lipoxygenase 15-LO enzyme inhibition (substrate: Linoleic acid) ChEMBL. No reference
Ki (binding) = 2.1 nM Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by stopped flow CO2 hydration assay ChEMBL. 24287559
Kinact (binding) > 2 10^5nM Inhibition of human full length carbonic anhydrase 3 ChEMBL. 18374572
Kinact (binding) > 2 10^5nM Inhibition of human full length carbonic anhydrase 3 ChEMBL. 18374572
Kinact (binding) = 2.1 nM Inhibition of human full length carbonic anhydrase 7 ChEMBL. 18374572
Kinact (binding) = 2.1 nM Inhibition of human full length carbonic anhydrase 7 ChEMBL. 18374572
Kinact (binding) = 5.4 nM Inhibition of human catalytic domain carbonic anhydrase 12 ChEMBL. 18374572
Kinact (binding) = 5.4 nM Inhibition of human catalytic domain carbonic anhydrase 12 ChEMBL. 18374572
Kinact (binding) = 15 nM Inhibition of mouse full length carbonic anhydrase 13 ChEMBL. 18374572
Kinact (binding) = 15 nM Inhibition of mouse full length carbonic anhydrase 13 ChEMBL. 18374572
Kinact (binding) = 216 nM Inhibition of human full length carbonic anhydrase 4 ChEMBL. 18374572
Kinact (binding) = 216 nM Inhibition of human full length carbonic anhydrase 4 ChEMBL. 18374572
Kinact (binding) = 312 nM Inhibition of human full length carbonic anhydrase 5B ChEMBL. 18374572
Kinact (binding) = 312 nM Inhibition of human full length carbonic anhydrase 5B ChEMBL. 18374572
Kinact (binding) = 320 nM Inhibition of human catalytic domain carbonic anhydrase 9 ChEMBL. 18374572
Kinact (binding) = 320 nM Inhibition of human catalytic domain carbonic anhydrase 9 ChEMBL. 18374572
Kinact (binding) = 750 nM Inhibition of human full length carbonic anhydrase 5A ChEMBL. 18374572
Kinact (binding) = 750 nM Inhibition of human full length carbonic anhydrase 5A ChEMBL. 18374572
Kinact (binding) = 1714 nM Inhibition of human full length carbonic anhydrase 6 ChEMBL. 18374572
Kinact (binding) = 1714 nM Inhibition of human full length carbonic anhydrase 6 ChEMBL. 18374572
Kinact (binding) = 2000 nM Inhibition of human full length carbonic anhydrase 2 ChEMBL. 18374572
Kinact (binding) = 2000 nM Inhibition of human full length carbonic anhydrase 2 ChEMBL. 18374572
Kinact (binding) = 5432 nM Inhibition of human full length carbonic anhydrase 14 ChEMBL. 18374572
Kinact (binding) = 5432 nM Inhibition of human full length carbonic anhydrase 14 ChEMBL. 18374572
Kinact (binding) = 54000 nM Inhibition of human full length carbonic anhydrase 1 ChEMBL. 18374572
Kinact (binding) = 54000 nM Inhibition of human full length carbonic anhydrase 1 ChEMBL. 18374572
Log Pe (ADMET) = -4.6 cm s-1 Effective permeability (Pe) across a hexadecane membrane (pH 6.8) ChEMBL. 11300874
Log Pe (ADMET) = -4.6 cm s-1 Highest effective permeability across hexadecane membrane (pH 4-8) ChEMBL. 11300874
logD (ADMET) = 4.1 Partition coefficient (logD6.8) ChEMBL. 11300874
Papp (ADMET) = 6200000 cm s-1 Apparent permeability coefficient (Papp) (Caco-2 cell monolayer) ChEMBL. 11384238
Papp (ADMET) = 1.1 cm/s * 10E6 Permeability Coefficient of the compound was determined in hexadecane membranes model ChEMBL. 15658873
Papp (ADMET) = 4.3 cm/s * 10E6 Permeability Coefficient of the compound was determined in Caco-2 cell culture model ChEMBL. 15658873
Papp (ADMET) = 14 cm/s * 10E6 Permeability Coefficient of the compound was determined in 2/4/A1 cell model ChEMBL. 15658873
Papp (ADMET) = 104 cm/s * 10E6 Percentage of mass balance of the compound was determined in hexadecane membranes model ChEMBL. 15658873
Pc (ADMET) = 6100000 cm s-1 Cellular permeability (Pc) (Caco-2 cell monolayer) ChEMBL. 11384238
Pc (ADMET) = 6100000 cm s-1 Cellular permeability (Pc) (Caco-2 cell monolayer) ChEMBL. 11384238
Potency (functional) = 0.0006 um PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)] ChEMBL. No reference
Potency (functional) = 0.0006 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] ChEMBL. No reference
Potency (functional) 0.1122 uM PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of the Human hERG Channel Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.4716 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 9.4662 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 10.6822 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.575 uM PUBCHEM_BIOASSAY: Validation screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493143, AID504466] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 23.7781 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771, AID488773, AID587] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 29.9349 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 32.6427 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.6499 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 42.5615 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 177.8279 um PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ] ChEMBL. No reference
Ratio (ADMET) = 0.64 Ratio of [(apical to basal)/(basal to apical)] (Caco-2 cell monolayer) ChEMBL. 11384238
Vdss (ADMET) = 1.6 L/Kg Volume of distribution at steady state in human ChEMBL. 20070106
Vdss (ADMET) = 1.61 L/Kg Volume of distribution at steady state in human ChEMBL. 19586686

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 19734910

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

9 literature references were collected for this gene.

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