Detailed information for compound 1496986

Basic information

Technical information
  • TDR Targets ID: 1496986
  • Name: [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoe thyl] 4-methylsulfonyl-3-nitrobenzoate
  • MW: 409.371 | Formula: C16H15N3O8S
  • H donors: 1 H acceptors: 7 LogP: 0.7 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(=O)c1cccn1C)COC(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)C
  • InChi: 1S/C16H15N3O8S/c1-18-7-3-4-11(18)15(21)17-14(20)9-27-16(22)10-5-6-13(28(2,25)26)12(8-10)19(23)24/h3-8H,9H2,1-2H3,(H,17,20,21)
  • InChiKey: TUMSBAZVIAWQKX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate
  • 4-methylsulfonyl-3-nitrobenzoic acid [2-[[(1-methyl-2-pyrrolyl)-oxomethyl]amino]-2-oxoethyl] ester
  • 4-mesyl-3-nitro-benzoic acid [2-keto-2-[(1-methylpyrrole-2-carbonyl)amino]ethyl] ester
  • [2-[(1-methylpyrrol-2-yl)carbonylamino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate
  • T5285778
  • ZINC03369037

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens microphthalmia-associated transcription factor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota 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 braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum 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
Leishmania braziliensis trypanothione reductase 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
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 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
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis transcription factor eb Get druggable targets OG5_133408 All targets in OG5_133408
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum MGC84926 protein, related 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
Echinococcus granulosus thioredoxin glutathione 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
Plasmodium berghei thioredoxin reductase, putative 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
Leishmania major trypanothione 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
Plasmodium yoelii 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) glutathione reductase 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
Echinococcus granulosus transcription factor eb Get druggable targets OG5_133408 All targets in OG5_133408
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense trypanothione reductase, putative 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
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Plasmodium yoelii 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 infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133408 All targets in OG5_133408
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi Helix-loop-helix DNA-binding domain containing protein Get druggable targets OG5_133408 All targets in OG5_133408
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein Get druggable targets OG5_133408 All targets in OG5_133408
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana trypanothione reductase 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
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
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 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Leishmania donovani 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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
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 acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Leishmania infantum 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 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0668 0.2146
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0 0.5
Giardia lamblia DINP protein human, muc B family 0.0047 0.1451 1
Loa Loa (eye worm) glutathione reductase 0.0057 0.2019 0.1075
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Trypanosoma brucei DNA polymerase eta, putative 0.0077 0.3115 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.013 0.5981 0.8889
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.6763 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.2019 0.2019
Toxoplasma gondii thioredoxin reductase 0.0057 0.2019 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Schistosoma mansoni DNA polymerase eta 0.0077 0.3115 0.3115
Trypanosoma brucei trypanothione reductase 0.0057 0.2019 0.648
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.6763 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.5976 0.8837
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.2019 0.2019
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.1451 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0047 0.1451 1
Leishmania major DNA polymerase eta, putative 0.0045 0.1376 0.4418
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.5976 0.8837
Trypanosoma brucei unspecified product 0.0032 0.0668 0.2146
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Brugia malayi Thioredoxin reductase 0.0057 0.2019 0.3
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6729 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.1376 0.4418
Brugia malayi glutathione reductase 0.0057 0.2019 0.3
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.1451 0.4658
Plasmodium falciparum thioredoxin reductase 0.0057 0.2019 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Trypanosoma cruzi DNA polymerase eta, putative 0.0077 0.3115 1
Treponema pallidum NADH oxidase 0.002 0 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.6763 1
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.1451 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.5976 0.8837
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Brugia malayi MH2 domain containing protein 0.0144 0.6729 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.2019 0.648
Schistosoma mansoni terminal deoxycytidyl transferase 0.0047 0.1451 0.1451
Entamoeba histolytica deoxycytidyl transferase, putative 0.0047 0.1451 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0077 0.3115 0.463
Loa Loa (eye worm) hypothetical protein 0.0077 0.3115 0.3153
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.5976 0.8837
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.013 0.5947 0.8518
Trichomonas vaginalis DNA polymerase eta, putative 0.0047 0.1451 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6729 1
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.2019 0.1075
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0047 0.1451 0.1451
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.1451 0.2156
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.5976 0.8837
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Leishmania major DNA polymerase eta, putative 0.0077 0.3115 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0668 0.2146
Echinococcus granulosus transcription factor eb 0.013 0.5981 0.5981
Mycobacterium tuberculosis Probable reductase 0.013 0.5976 0.8837
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0047 0.1451 0.1451
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.2019 1
Trypanosoma brucei unspecified product 0.0032 0.0668 0.2146
Echinococcus multilocularis dna polymerase kappa 0.0047 0.1451 0.1451
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0047 0.1451 0.2146
Echinococcus multilocularis transcription factor eb 0.013 0.5981 0.5981
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0047 0.1451 0.4658
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0045 0.1376 0.6818
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.1451 0.4658
Echinococcus multilocularis geminin 0.0205 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Mycobacterium tuberculosis Conserved hypothetical protein 0.0047 0.1451 0.2146
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.6763 1
Trypanosoma brucei unspecified product 0.0047 0.1451 0.4658
Leishmania major trypanothione reductase 0.0057 0.2019 0.648
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0668 0.2146
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.1451 0.4658
Echinococcus granulosus dna polymerase eta 0.0077 0.3115 0.3115
Leishmania major DNA polymerase kappa, putative 0.0047 0.1451 0.4658
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0047 0.1451 0.1451
Plasmodium vivax glutathione reductase, putative 0.0057 0.2019 1
Plasmodium falciparum glutathione reductase 0.0057 0.2019 1
Echinococcus multilocularis dna polymerase eta 0.0077 0.3115 0.3115
Loa Loa (eye worm) hypothetical protein 0.013 0.5947 0.8518
Echinococcus granulosus dna polymerase kappa 0.0047 0.1451 0.1451
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.2019 0.2985

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 9.227 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
AC50 (functional) = 9.227 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
AC50 (functional) = 9.227 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
AC50 (functional) = 31.354 uM PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
Potency (functional) 4.4668 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) 5.8048 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) 11.2202 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 26.2 um PUBCHEM_BIOASSAY: Gene Reporter Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2 in a Thyroid Receptor Assay. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ] 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) = 26.8 um PUBCHEM_BIOASSAY: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 31.4 um PUBCHEM_BIOASSAY: Cell Viability Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1479, 1573, 1571, 1485, 1469, 1572, 1570 ] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 38.4 um PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Texas Red Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 51.6 um PUBCHEM_BIOASSAY: PPAR gamma Selectivity Assay For Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ] ChEMBL. No reference
Potency (functional) = 73.7 um PUBCHEM_BIOASSAY: Secondary Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1479, 1573, 1571, 1469, 1572, 1570 ] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 80.2 um PUBCHEM_BIOASSAY: Vitamin D Receptor Selectivity Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1485, 1469, 1570, 1479, 1571, 1572 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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