Detailed information for compound 1275429

Basic information

Technical information
  • TDR Targets ID: 1275429
  • Name: diethyl 1-[2-(3-naphthalen-1-yl-5-phenyl-4,5- dihydropyrazol-1-yl)-2-oxoethyl]triazole-4,5- dicarboxylate
  • MW: 525.555 | Formula: C29H27N5O5
  • H donors: 0 H acceptors: 5 LogP: 4.65 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)c1n(nnc1C(=O)OCC)CC(=O)N1N=C(CC1c1ccccc1)c1cccc2c1cccc2
  • InChi: 1S/C29H27N5O5/c1-3-38-28(36)26-27(29(37)39-4-2)33(32-30-26)18-25(35)34-24(20-12-6-5-7-13-20)17-23(31-34)22-16-10-14-19-11-8-9-15-21(19)22/h5-16,24H,3-4,17-18H2,1-2H3
  • InChiKey: KKDZYPYJTQYQMS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • diethyl 1-[2-[3-(1-naphthyl)-5-phenyl-4,5-dihydropyrazol-1-yl]-2-oxo-ethyl]triazole-4,5-dicarboxylate
  • 1-[2-[3-(1-naphthyl)-5-phenyl-4,5-dihydropyrazol-1-yl]-2-oxoethyl]triazole-4,5-dicarboxylic acid diethyl ester
  • 1-[2-keto-2-[3-(1-naphthyl)-5-phenyl-4,5-dihydropyrazol-1-yl]ethyl]triazole-4,5-dicarboxylic acid diethyl ester
  • diethyl 1-[2-(3-naphthalen-1-yl-5-phenyl-4,5-dihydropyrazol-1-yl)-2-oxo-ethyl]-1,2,3-triazole-4,5-dicarboxylate
  • AK-968/41171431
  • diethyl 1-{2-[3-(1-naphthyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}-1H-1,2,3-triazole-4,5-dicarboxylate
  • Oprea1_477702
  • MLS000548103
  • SMR000114985

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Starlite/ChEMBL No references
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione 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
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase 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
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin 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
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
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
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii thioredoxin 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
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis trypanothione 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
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Leishmania infantum acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
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 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
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 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.1191 0.5514
Trypanosoma cruzi galactokinase, putative 0.0706 0.7111 1
Leishmania major galactokinase-like protein 0.0706 0.7111 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0166 0.1417 0.4514
Brugia malayi Thioredoxin reductase 0.0057 0.0265 0.0829
Echinococcus multilocularis Mevalonate galactokinase 0.0216 0.1943 0.1938
Echinococcus granulosus galactokinase 0.0706 0.7111 1
Schistosoma mansoni hypothetical protein 0.0108 0.0804 0.2554
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0006 0.002
Echinococcus granulosus N acetylgalactosamine kinase 0.0329 0.313 0.4397
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.1038 0.1128
Leishmania major homoserine kinase, putative 0.0216 0.1943 0.245
Trypanosoma cruzi phosphomevalonate kinase protein, putative 0.0092 0.0629 0.0532
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.0265 0.0365
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0166 0.1417 0.4018
Toxoplasma gondii GHMP kinase, putative 0.0216 0.1943 0.5855
Brugia malayi galactokinase family protein 0.0329 0.313 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.1191 0.1352
Loa Loa (eye worm) hypothetical protein 0.0092 0.0629 0.201
Toxoplasma gondii hypothetical protein 0.0057 0.0267 0.0005
Trypanosoma cruzi homoserine kinase 0.0216 0.1943 0.245
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0092 0.0629 0.0532
Loa Loa (eye worm) hypothetical protein 0.0166 0.1417 0.4525
Echinococcus multilocularis diphosphomevalonate decarboxylase 0.0092 0.0629 0.0623
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.1038 0.1128
Mycobacterium ulcerans galactokinase 0.0706 0.7111 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.1038 0.1128
Trypanosoma cruzi fucose kinase, putative 0.0124 0.0976 0.1038
Trypanosoma cruzi homoserine kinase 0.0216 0.1943 0.245
Trypanosoma brucei mevalonate kinase, putative 0.0216 0.1943 0.3861
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0166 0.1417 0.4018
Trypanosoma cruzi fucose kinase, putative 0.0124 0.0976 0.1038
Trichomonas vaginalis galactokinase, putative 0.0124 0.0976 0.1387
Mycobacterium leprae PROBABLE HOMOSERINE KINASE THRB 0.0092 0.0629 0.2162
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0108 0.0804 0.1123
Treponema pallidum galactokinase 0.0614 0.6145 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0166 0.1417 0.1411
Loa Loa (eye worm) galactokinase 0.0329 0.313 1
Mycobacterium ulcerans phosphomevalonate kinase 0.0216 0.1943 0.2026
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0109 0.0812 0.3254
Loa Loa (eye worm) glutathione reductase 0.0057 0.0265 0.0847
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.0329 0.313 1
Mycobacterium tuberculosis Probable galactokinase GalK (galactose kinase) 0.0706 0.7111 1
Mycobacterium ulcerans 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0216 0.1943 0.2026
Schistosoma mansoni galactokinase 0.0329 0.313 1
Trypanosoma cruzi galactokinase, putative 0.0706 0.7111 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0166 0.1417 1
Mycobacterium tuberculosis Probable homoserine kinase ThrB 0.0092 0.0629 0.0532
Trypanosoma brucei homoserine kinase 0.0216 0.1943 0.3861
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0216 0.1943 1
Trypanosoma cruzi mevalonate kinase, putative 0.0216 0.1943 0.245
Trichomonas vaginalis galactokinase, putative 0.0329 0.313 1
Leishmania major mevalonate kinase, putative 0.0216 0.1943 0.245
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0109 0.0812 0.0799
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.013 0.1038 0.4599
Leishmania major phosphomevalonate kinase protein, putative 0.0216 0.1943 0.245
Brugia malayi hypothetical protein 0.0108 0.0804 0.2554
Treponema pallidum hypothetical protein 0.0216 0.1943 0.2851
Trichomonas vaginalis galactokinase, putative 0.0329 0.313 1
Leishmania major mevalonate-diphosphate decarboxylase, putative 0.0092 0.0629 0.0532
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0166 0.1417 0.686
Brugia malayi glutathione reductase 0.0057 0.0265 0.0829
Trypanosoma cruzi galactokinase, putative 0.0614 0.6145 0.8588
Mycobacterium ulcerans homoserine kinase 0.0216 0.1943 0.2026
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0166 0.1417 0.1956
Onchocerca volvulus 0.0092 0.0629 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0057 0.0267 0.0013
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0057 0.0267 0.0013
Echinococcus multilocularis peptidase Clp (S14 family) 0.0109 0.0812 0.0806
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.0265 0.0847
Leishmania major fucose kinase, putative 0.0092 0.0629 0.0532
Trypanosoma brucei mevalonate-diphosphate decarboxylase 0.0092 0.0629 0.0837
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0216 0.1943 1
Trypanosoma cruzi phosphomevalonate kinase protein, putative 0.0092 0.0629 0.0532
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0006 0.002
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0166 0.1417 0.1215
Trypanosoma brucei galactokinase-like protein, putative 0.0469 0.461 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0166 0.1417 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0006 0.002
Trypanosoma cruzi galactokinase-like protein, putative 0.0614 0.6145 0.8588
Brugia malayi diphosphomevalonate decarboxylase family protein 0.0092 0.0629 0.1994
Schistosoma mansoni mevalonate kinase 0.0216 0.1943 0.6198
Giardia lamblia Mevalonate kinase 0.0216 0.1943 1
Trypanosoma brucei mevalonate diphosphate decarboxylase 0.0092 0.0629 0.0837
Trypanosoma cruzi mevalonate-diphosphate decarboxylase, putative 0.0092 0.0629 0.0532
Leishmania major fucose kinase, putative 0.0092 0.0629 0.0532
Mycobacterium tuberculosis Probable reductase 0.013 0.1038 0.1128
Brugia malayi mevalonate kinase family protein 0.0216 0.1943 0.6198
Echinococcus granulosus peptidase Clp S14 family 0.0109 0.0812 0.1134
Schistosoma mansoni transcription factor LCR-F1 0.0108 0.0804 0.2554
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0216 0.1943 0.3861
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.0265 0.0259
Echinococcus granulosus Mevalonate galactokinase 0.0216 0.1943 0.2725
Trichomonas vaginalis galactokinase, putative 0.0329 0.313 1
Schistosoma mansoni diphosphomevalonate decarboxylase 0.0092 0.0629 0.1994
Echinococcus multilocularis galactokinase 0.0706 0.7111 0.711
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0166 0.1417 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0109 0.0812 0.0799
Mycobacterium tuberculosis Possible D-alpha-D-heptose-7-phosphate kinase HddA 0.0216 0.1943 0.245
Echinococcus granulosus diphosphomevalonate decarboxylase 0.0092 0.0629 0.0877
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.1191 0.1352
Echinococcus multilocularis N acetylgalactosamine kinase 0.0329 0.313 0.3126
Mycobacterium ulcerans mevalonate kinase, Erg12 0.0216 0.1943 0.2026
Entamoeba histolytica galactokinase, putative 0.0706 0.7111 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.1038 0.1128
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.1038 0.1128
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0166 0.1417 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0108 0.0804 0.0798
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.1191 0.1352
Brugia malayi Probable ClpP-like protease 0.0166 0.1417 0.4514
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0166 0.1417 0.1985
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0166 0.1417 0.1215
Trichomonas vaginalis galactokinase, putative 0.0329 0.313 1
Loa Loa (eye worm) hypothetical protein 0.0216 0.1943 0.6206

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.3048 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) 7.9433 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) 9.285 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 16.3601 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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