Detailed information for compound 1430989

Basic information

Technical information
  • TDR Targets ID: 1430989
  • Name: (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[2-[( 4-chlorophenyl)amino]-2-oxoethyl]sulfanylacet ate
  • MW: 418.854 | Formula: C18H15ClN4O4S
  • H donors: 1 H acceptors: 3 LogP: 3.77 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)Cl)CSCC(=O)OCn1nnc2c(c1=O)cccc2
  • InChi: 1S/C18H15ClN4O4S/c19-12-5-7-13(8-6-12)20-16(24)9-28-10-17(25)27-11-23-18(26)14-3-1-2-4-15(14)21-22-23/h1-8H,9-11H2,(H,20,24)
  • InChiKey: JCKHCANZNYXGFE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[2-[(4-chlorophenyl)amino]-2-oxo-ethyl]sulfanylacetate
  • 2-[[2-[(4-chlorophenyl)amino]-2-oxoethyl]thio]acetic acid (4-oxo-1,2,3-benzotriazin-3-yl)methyl ester
  • 2-[[2-[(4-chlorophenyl)amino]-2-keto-ethyl]thio]acetic acid (4-keto-1,2,3-benzotriazin-3-yl)methyl ester
  • (4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[2-[(4-chlorophenyl)amino]-2-oxo-ethyl]sulfanylethanoate
  • MLS000048399
  • SMR000065434
  • ZINC03383840
  • T5415122

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Schistosoma mansoni Thioredoxin glutathione reductase Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase 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
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase 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 Thioredoxin 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
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related 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
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 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
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Leishmania infantum acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Glycosyl transferase, family 35 0.022 0.2868 0.2862
Schistosoma mansoni microtubule-associated protein tau 0.0702 1 1
Onchocerca volvulus 0.0073 0.0687 0.2374
Echinococcus multilocularis microtubule associated protein 2 0.0702 1 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0073 0.0687 0.2393
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.0421 0.1464
Trypanosoma cruzi aurora B kinase, putative 0.0057 0.0455 0.3179
Loa Loa (eye worm) hypothetical protein 0.0031 0.0079 0.0271
Brugia malayi carbohydrate phosphorylase 0.022 0.2868 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.022 0.2868 1
Leishmania major hypothetical protein, conserved 0.0073 0.0687 0.5511
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0276 0.0962
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0079 0.0275
Schistosoma mansoni glycogen phosphorylase 0.022 0.2868 0.2862
Trichomonas vaginalis esterase, putative 0.0073 0.0687 0.2006
Echinococcus granulosus thioredoxin glutathione reductase 0.0103 0.1142 0.1135
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0276 0.0268
Loa Loa (eye worm) TAR-binding protein 0.0125 0.1459 0.5085
Schistosoma mansoni protein kinase 0.0057 0.0455 0.0448
Schistosoma mansoni hypothetical protein 0.0068 0.0619 0.0611
Trypanosoma brucei aurora B kinase 0.0057 0.0455 0.3179
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0261 0.3467 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0464 0.6475 1
Echinococcus granulosus aurora kinase A 0.0057 0.0455 0.0448
Brugia malayi serine/threonine-protein kinase 6 0.0057 0.0455 0.1588
Echinococcus multilocularis glycogen phosphorylase 0.022 0.2868 0.2862
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0276 0.0268
Mycobacterium tuberculosis Probable hydrolase 0.0073 0.0687 0.0864
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0276 0.0268
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0036 0.014 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.1085 0.378
Loa Loa (eye worm) AUR protein kinase 0.0057 0.0455 0.1585
Loa Loa (eye worm) beta-lactamase 0.0073 0.0687 0.2393
Plasmodium vivax thioredoxin reductase, putative 0.0103 0.1133 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1459 0.1452
Schistosoma mansoni hypothetical protein 0.0031 0.0079 0.0071
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0036 0.014 0.0132
Chlamydia trachomatis glycogen phosphorylase 0.022 0.2868 1
Echinococcus granulosus GPCR family 2 0.0031 0.0079 0.0071
Loa Loa (eye worm) hypothetical protein 0.0073 0.0687 0.2393
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0687 0.2006
Brugia malayi Thioredoxin reductase 0.0103 0.1133 0.395
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0687 0.5511
Brugia malayi serine/threonine protein kinase 6 0.0057 0.0455 0.1588
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0057 0.0455 0.3179
Echinococcus multilocularis tar DNA binding protein 0.0125 0.1459 0.1452
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0073 0.0687 0.0864
Loa Loa (eye worm) hypothetical protein 0.0073 0.0687 0.2393
Schistosoma mansoni glycogen phosphorylase 0.0095 0.1021 0.1013
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0057 0.0455 0.0448
Echinococcus granulosus glycogen phosphorylase 0.022 0.2868 0.2862
Entamoeba histolytica glycogen phosphorylase, putative 0.022 0.2868 1
Mycobacterium tuberculosis Conserved protein 0.0073 0.0687 0.0864
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1459 0.1452
Leishmania major trypanothione reductase 0.0103 0.1133 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1459 0.1452
Treponema pallidum NADH oxidase 0.0036 0.014 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0073 0.0687 0.2396
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0687 0.2006
Echinococcus granulosus tar DNA binding protein 0.0125 0.1459 0.1452
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0073 0.0687 0.0864
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0095 0.1021 0.139
Loa Loa (eye worm) AUR protein kinase 0.0057 0.0455 0.1585
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0687 0.2006
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0687 0.0679
Mycobacterium tuberculosis Probable esterase LipL 0.0073 0.0687 0.0864
Schistosoma mansoni hypothetical protein 0.0031 0.0079 0.0071
Schistosoma mansoni hypothetical protein 0.0031 0.0079 0.0071
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0079 0.0071
Toxoplasma gondii aurora kinase 0.0057 0.0455 0.3179
Loa Loa (eye worm) thioredoxin reductase 0.0103 0.1133 0.3948
Entamoeba histolytica glycogen phosphorylase, putative 0.022 0.2868 1
Giardia lamblia Aurora kinase 0.0057 0.0455 0.1157
Echinococcus multilocularis aurora kinase A 0.0057 0.0455 0.0448
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0079 0.0275
Echinococcus multilocularis thioredoxin glutathione reductase 0.0103 0.1142 0.1135
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1459 0.1452
Brugia malayi beta-lactamase 0.0073 0.0687 0.2396
Entamoeba histolytica glycogen phosphorylase, putative 0.0095 0.1021 0.2342
Onchocerca volvulus Glycogen phosphorylase homolog 0.022 0.2868 1
Plasmodium vivax hypothetical protein, conserved 0.0073 0.0687 0.5511
Mycobacterium ulcerans beta-lactamase 0.0073 0.0687 0.6214
Toxoplasma gondii thioredoxin reductase 0.0103 0.1133 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.1459 0.5085
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0234 0.308 0.4641
Loa Loa (eye worm) hypothetical protein 0.0073 0.0687 0.2393
Brugia malayi intermediate filament protein 0.0027 0.0008 0.0029
Mycobacterium tuberculosis Probable oxidoreductase 0.0261 0.3467 0.5252
Plasmodium falciparum serine/threonine protein kinase, putative 0.0057 0.0455 0.3179
Trypanosoma cruzi trypanothione reductase, putative 0.0103 0.1133 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0276 0.0268
Loa Loa (eye worm) hypothetical protein 0.01 0.1085 0.378
Brugia malayi Cytochrome P450 family protein 0.0055 0.0421 0.1468
Giardia lamblia Glycogen phosphorylase 0.022 0.2868 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.1459 0.1452
Loa Loa (eye worm) hypothetical protein 0.0068 0.0619 0.2156
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0008 0.0029
Mycobacterium tuberculosis Probable reductase 0.0234 0.308 0.4641
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0079 0.0271
Mycobacterium tuberculosis Conserved protein 0.0073 0.0687 0.0864
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0036 0.014 0.0487
Plasmodium falciparum glutathione reductase 0.0103 0.1133 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0036 0.014 0.0132
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0261 0.3467 0.5252
Echinococcus granulosus beta LACTamase domain containing family member 0.0073 0.0687 0.0679
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0234 0.308 0.8608
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0455 0.1157
Trypanosoma brucei trypanothione reductase 0.0103 0.1133 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0079 0.0071
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0073 0.0687 0.6214
Mycobacterium ulcerans hypothetical protein 0.0073 0.0687 0.6214
Plasmodium falciparum thioredoxin reductase 0.0103 0.1133 1
Echinococcus granulosus Glycosyl transferase family 35 0.022 0.2868 0.2862
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0455 0.1157
Brugia malayi RNA binding protein 0.0125 0.1459 0.5086
Mycobacterium tuberculosis Probable lipase LipE 0.0073 0.0687 0.0864
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0455 0.1157
Trichomonas vaginalis D-aminoacylase, putative 0.0073 0.0687 0.2006
Brugia malayi beta-lactamase family protein 0.0073 0.0687 0.2396
Entamoeba histolytica glycogen phosphorylase, putative 0.0095 0.1021 0.2342
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0261 0.3467 0.5252
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0073 0.0687 0.0679
Echinococcus multilocularis beta LACTamase domain containing family member 0.0073 0.0687 0.0679
Brugia malayi glutathione reductase 0.0103 0.1133 0.395
Loa Loa (eye worm) hypothetical protein 0.0073 0.0687 0.2393
Schistosoma mansoni glycogen phosphorylase 0.022 0.2868 0.2862
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0276 0.0268
Mycobacterium tuberculosis Probable lipase LipD 0.0073 0.0687 0.0864
Loa Loa (eye worm) glycogen phosphorylase 0.022 0.2868 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0079 0.0071
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0234 0.308 0.4641
Loa Loa (eye worm) hypothetical protein 0.0073 0.0687 0.2393
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0619 0.2159
Schistosoma mansoni hypothetical protein 0.0031 0.0079 0.0071
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0079 0.0071
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0008 0.0025
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0276 0.0268
Plasmodium vivax glutathione reductase, putative 0.0103 0.1133 1
Trypanosoma cruzi hypothetical protein, conserved 0.0073 0.0687 0.5511
Trichomonas vaginalis penicillin-binding protein, putative 0.0073 0.0687 0.2006
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0057 0.0455 0.0448
Onchocerca volvulus 0.0073 0.0687 0.2374
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.0455 0.0448
Mycobacterium tuberculosis Conserved protein 0.0073 0.0687 0.0864
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0234 0.308 0.4641
Trichomonas vaginalis AGC family protein kinase 0.0057 0.0455 0.1157
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0008 0.0025
Entamoeba histolytica glycogenphosphorylase, putative 0.0095 0.1021 0.2342
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0073 0.0687 0.0864
Loa Loa (eye worm) hypothetical protein 0.0027 0.0008 0.0025
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0276 0.0958
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0036 0.014 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.022 0.2868 1
Echinococcus multilocularis glycogen phosphorylase 0.022 0.2868 0.2862
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.1085 0.3782
Loa Loa (eye worm) AUR protein kinase 0.0057 0.0455 0.1585
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.1459 0.5086
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0036 0.014 0.0132
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0103 0.1133 0.1568
Brugia malayi beta-lactamase family protein 0.0073 0.0687 0.2396
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0234 0.308 0.4641
Loa Loa (eye worm) hypothetical protein 0.0073 0.0687 0.2393
Brugia malayi serine/threonine kinase 12 0.0057 0.0455 0.1588
Echinococcus granulosus glycogen phosphorylase 0.022 0.2868 0.2862
Toxoplasma gondii ABC1 family protein 0.0073 0.0687 0.5511
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0095 0.1021 1
Trypanosoma brucei hypothetical protein, conserved 0.0073 0.0687 0.5511
Mycobacterium ulcerans lipase LipD 0.0073 0.0687 0.6214
Mycobacterium ulcerans esterase/lipase LipP 0.0073 0.0687 0.6214
Loa Loa (eye worm) glutathione reductase 0.0103 0.1133 0.3948
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.1085 0.3782
Onchocerca volvulus 0.0073 0.0687 0.2374
Echinococcus multilocularis GPCR, family 2 0.0031 0.0079 0.0071
Leishmania major protein kinase, putative 0.0057 0.0455 0.3179
Mycobacterium tuberculosis Probable dehydrogenase 0.0234 0.308 0.4641
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0276 0.0268
Loa Loa (eye worm) RNA binding protein 0.0125 0.1459 0.5085
Brugia malayi TAR-binding protein 0.0125 0.1459 0.5086

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 11.22018454 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 12.58925412 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 22.38721139 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 25.11886432 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 25.11886432 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
IC50 (functional) = 20.2 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 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 (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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