Detailed information for compound 1581023

Basic information

Technical information
  • TDR Targets ID: 1581023
  • Name: 3,3,5-trimethyl-6-phenyloxane-2,4-dione
  • MW: 232.275 | Formula: C14H16O3
  • H donors: 0 H acceptors: 2 LogP: 2.8 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1C(OC(=O)C(C1=O)(C)C)c1ccccc1
  • InChi: 1S/C14H16O3/c1-9-11(10-7-5-4-6-8-10)17-13(16)14(2,3)12(9)15/h4-9,11H,1-3H3
  • InChiKey: ALAYLHOMFJAZKV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,3,5-trimethyl-6-phenyl-tetrahydropyran-2,4-dione
  • 3,3,5-trimethyl-6-phenyltetrahydropyran-2,4-dione
  • 3,3,5-trimethyl-6-phenyl-tetrahydropyran-2,4-quinone
  • 3,3,5-trimethyl-6-phenyl-oxane-2,4-dione
  • MLS001029644
  • STOCK2S-15776
  • SMR000427001
  • 3,3,5-Trimethyl-6-phenyl-dihydro-pyran-2,4-dione

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide 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
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum thioredoxin reductase 1 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
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum 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
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani trypanothione 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 mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Babesia bovis thiodoxin reductase, putative 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
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) glutathione 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis thioredoxin glutathione reductase 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
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense trypanothione reductase, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
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 22.9 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
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 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
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 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0164 0.024
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0066 0.059 0.0906
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.05 0.1132
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.1483 0.5105
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.1591 0.3162
Loa Loa (eye worm) hypothetical protein 0.0486 0.6404 0.6404
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0066 0.059 0.1419
Echinococcus granulosus geminin 0.0164 0.1945 0.2957
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0138 0.1591 0.4169
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0066 0.059 0.0906
Echinococcus multilocularis survival motor neuron protein 1 0.0486 0.6404 1
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.1483 0.5105
Echinococcus granulosus expressed conserved protein 0.0089 0.0918 0.1334
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0188 0.0646
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0066 0.059 0.059
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0188 0.1039
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.1684 0.5797
Loa Loa (eye worm) glutathione reductase 0.0057 0.0472 0.0472
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0188 0.0304
Echinococcus granulosus survival motor neuron protein 1 0.0486 0.6404 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0412 0.5376 0.5376
Mycobacterium tuberculosis Conserved protein 0.0036 0.0188 0.0646
Onchocerca volvulus 0.0066 0.059 0.0957
Brugia malayi hypothetical protein 0.0486 0.6404 0.6404
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0188 0.0646
Schistosoma mansoni hypothetical protein 0.0301 0.3843 1
Trypanosoma brucei trypanothione reductase 0.0057 0.0472 0.1097
Echinococcus multilocularis protein patched 0.0041 0.0247 0.0275
Brugia malayi Pre-SET motif family protein 0.0412 0.5376 0.5376
Loa Loa (eye worm) hypothetical protein 0.0059 0.05 0.05
Trypanosoma cruzi hypothetical protein, conserved 0.0066 0.059 0.0906
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0164 0.0143
Onchocerca volvulus 0.0036 0.0188 0.0305
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0188 0.2685
Schistosoma mansoni hypothetical protein 0.0099 0.1054 0.2603
Entamoeba histolytica hypothetical protein 0.0035 0.0164 0.1641
Echinococcus multilocularis geminin 0.0164 0.1945 0.2957
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.0472 0.0631
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0188 0.0188
Plasmodium falciparum glutathione reductase 0.0057 0.0472 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0188 0.0181
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.025 0.0487
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0066 0.059 0.059
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0099 0.1054 0.1054
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.3715 0.7946
Trypanosoma cruzi hypothetical protein, conserved 0.0066 0.059 0.0906
Toxoplasma gondii ABC1 family protein 0.0036 0.0188 0.2685
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0188 0.0646
Echinococcus multilocularis snurportin 1 0.0301 0.3843 0.5954
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0247 0.0275
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0358 0.4626 0.7192
Mycobacterium tuberculosis Conserved hypothetical protein 0.0154 0.1807 0.622
Loa Loa (eye worm) DEAH box polypeptide 35 0.0113 0.1245 0.1245
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0233 0.2905 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0066 0.059 0.0816
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0188 0.0181
Leishmania major mitochondrial DNA polymerase beta 0.0292 0.3715 0.8029
Mycobacterium ulcerans hypothetical protein 0.0036 0.0188 0.1039
Loa Loa (eye worm) hypothetical protein 0.0113 0.1245 0.1245
Onchocerca volvulus 0.0066 0.059 0.0957
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0066 0.059 0.059
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.013 0.1483 0.8807
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0292 0.3715 0.7946
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0292 0.3715 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.1483 0.5105
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0247 0.01
Echinococcus multilocularis Niemann Pick C1 protein 0.0095 0.0998 0.146
Loa Loa (eye worm) hypothetical protein 0.0747 1 1
Onchocerca volvulus 0.0036 0.0188 0.0305
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0188 0.0646
Mycobacterium ulcerans lipase LipD 0.0036 0.0188 0.1039
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.025 0.0141
Loa Loa (eye worm) hypothetical protein 0.005 0.0374 0.0374
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.025 0.0141
Trichomonas vaginalis set domain proteins, putative 0.0469 0.6163 1
Schistosoma mansoni choline o-acyltransferase 0.0066 0.059 0.1371
Brugia malayi RNA, U transporter 1 0.008 0.0792 0.0792
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0095 0.0998 1
Brugia malayi glutathione reductase 0.0057 0.0472 0.0472
Onchocerca volvulus 0.0066 0.059 0.0957
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.025 0.0141
Echinococcus multilocularis choline O acetyltransferase 0.0066 0.059 0.0816
Trypanosoma cruzi hypothetical protein, conserved 0.0066 0.059 0.0906
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0188 0.0646
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.0472 0.0631
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0138 0.1591 0.344
Onchocerca volvulus 0.0059 0.05 0.0811
Leishmania major trypanothione reductase 0.0057 0.0472 0.1021
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.1684 1
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.0472 0.0472
Loa Loa (eye worm) beta-lactamase 0.0036 0.0188 0.0188
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0066 0.059 0.1419
Toxoplasma gondii thioredoxin reductase 0.0057 0.0472 0.9353
Trypanosoma cruzi hypothetical protein, conserved 0.0066 0.059 0.0906
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0164 0.0143
Mycobacterium leprae Probable lipase LipE 0.0036 0.0188 0.1115
Onchocerca volvulus 0.0066 0.059 0.0957
Mycobacterium tuberculosis Probable reductase 0.013 0.1483 0.5105
Loa Loa (eye worm) hypothetical protein 0.0036 0.0188 0.0188
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0188 0.0646
Echinococcus granulosus Niemann Pick C1 protein 0.0136 0.1562 0.2351
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0066 0.059 0.0906
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0247 0.0275
Brugia malayi beta-lactamase family protein 0.0036 0.0188 0.0188
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0059 0.05 0.0674
Schistosoma mansoni choline o-acyltransferase 0.0066 0.059 0.1371
Loa Loa (eye worm) hypothetical protein 0.0066 0.059 0.059
Toxoplasma gondii hypothetical protein 0.0047 0.0334 0.6104
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0247 0.0275
Loa Loa (eye worm) hypothetical protein 0.0036 0.0188 0.0188
Loa Loa (eye worm) choline O-acetyltransferase 0.0066 0.059 0.059
Loa Loa (eye worm) hypothetical protein 0.0095 0.0998 0.0998
Schistosoma mansoni hypothetical protein 0.0039 0.0227 0.0408
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0059 0.05 1
Entamoeba histolytica hypothetical protein 0.0035 0.0164 0.1641
Mycobacterium ulcerans hypothetical protein 0.0154 0.1807 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0188 0.0188
Loa Loa (eye worm) hypothetical protein 0.0041 0.0247 0.0247
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0301 0.3843 0.3843
Plasmodium vivax glutathione reductase, putative 0.0057 0.0472 0.9353
Schistosoma mansoni survival motor neuron protein 0.0099 0.1054 0.2603
Schistosoma mansoni hypothetical protein 0.0039 0.0227 0.0408
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0188 0.1039
Onchocerca volvulus 0.0099 0.1054 0.1711
Plasmodium vivax SET domain protein, putative 0.0059 0.05 1
Echinococcus granulosus snurportin 1 0.0301 0.3843 0.5954
Onchocerca volvulus 0.0469 0.6163 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0059 0.05 0.0674
Brugia malayi Probable ATP-dependent helicase DHX35 0.0113 0.1245 0.1245
Loa Loa (eye worm) hypothetical protein 0.0028 0.0073 0.0073
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0066 0.059 0.059
Brugia malayi Niemann-Pick C1 protein precursor 0.0095 0.0998 0.0998
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0066 0.059 0.1419
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.1684 0.5797
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0188 0.0304
Brugia malayi Pre-SET motif family protein 0.0059 0.05 0.05
Brugia malayi CHE-14 protein 0.0041 0.0247 0.0247
Schistosoma mansoni patched 1 0.0041 0.0247 0.0462
Entamoeba histolytica hypothetical protein 0.0035 0.0164 0.1641
Echinococcus granulosus choline O acetyltransferase 0.0066 0.059 0.0816
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.1483 0.5105
Brugia malayi Choline O-acetyltransferase 0.0066 0.059 0.059
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0059 0.05 0.1132
Brugia malayi beta-lactamase family protein 0.0036 0.0188 0.0188
Brugia malayi Choline O-acetyltransferase 0.0066 0.059 0.059
Mycobacterium tuberculosis Conserved protein 0.0036 0.0188 0.0646
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.05 0.1132
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0247 0.0247
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0358 0.4626 0.7192
Brugia malayi Thioredoxin reductase 0.0057 0.0472 0.0472
Mycobacterium tuberculosis Conserved protein 0.0036 0.0188 0.0646
Plasmodium falciparum thioredoxin reductase 0.0057 0.0472 1
Brugia malayi Importin beta-1 subunit 0.0028 0.0073 0.0073
Leishmania major hypothetical protein, conserved 0.0036 0.0188 0.0406
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0066 0.059 0.1419
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.1018 0.2506
Schistosoma mansoni hypothetical protein 0.0164 0.1945 0.4966
Trypanosoma brucei hypothetical protein, conserved 0.0066 0.059 0.1419
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0188 0.0646
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0188 0.1115
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0188 0.0188
Schistosoma mansoni hypothetical protein 0.0039 0.0227 0.0408
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0059 0.05 0.1132
Echinococcus multilocularis Niemann Pick C1 protein 0.0136 0.1562 0.2351
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0057 0.047 0.0627
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.0472 0.0641
Leishmania major carnitine palmitoyltransferase-like protein 0.0066 0.059 0.1275
Onchocerca volvulus 0.0036 0.0188 0.0305
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.1483 0.5105
Trypanosoma cruzi hypothetical protein, conserved 0.0066 0.059 0.0906
Schistosoma mansoni hypothetical protein 0.0035 0.0164 0.024
Loa Loa (eye worm) hypothetical protein 0.0036 0.0188 0.0188
Echinococcus multilocularis protein dispatched 1 0.0047 0.0327 0.0401
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0358 0.4626 1
Schistosoma mansoni hypothetical protein 0.0164 0.1945 0.4966
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0358 0.4626 1
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0066 0.059 0.0906
Echinococcus granulosus histone lysine methyltransferase setb 0.0059 0.05 0.0674
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0374 0.042
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.1684 0.5797
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.0472 0.9353
Echinococcus multilocularis expressed conserved protein 0.0089 0.0918 0.1334
Brugia malayi hypothetical protein 0.0035 0.0164 0.0164
Leishmania major carnitine/choline acetyltransferase, putative 0.0066 0.059 0.1275
Loa Loa (eye worm) hypothetical protein 0.0036 0.0188 0.0188
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0066 0.059 0.0906
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0358 0.4626 1
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0066 0.059 0.0906
Mycobacterium ulcerans beta-lactamase 0.0036 0.0188 0.1039
Schistosoma mansoni hypothetical protein 0.0039 0.0227 0.0408
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.0472 0.1626
Entamoeba histolytica hypothetical protein 0.0035 0.0164 0.1641
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0188 0.0315
Loa Loa (eye worm) hypothetical protein 0.0036 0.0188 0.0188
Brugia malayi beta-lactamase 0.0036 0.0188 0.0188
Echinococcus granulosus Niemann Pick C1 protein 0.0095 0.0998 0.146
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0066 0.059 0.0816

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 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) 11.6891 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) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] 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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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