Detailed information for compound 1251981

Basic information

Technical information
  • TDR Targets ID: 1251981
  • Name: [2-[(3,4-dimethylphenyl)amino]-2-oxoethyl] 2- [(4-chlorophenyl)sulfonylamino]-3-hydroxybuta noate
  • MW: 454.924 | Formula: C20H23ClN2O6S
  • H donors: 3 H acceptors: 5 LogP: 2.85 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)C)C)COC(=O)C(C(O)C)NS(=O)(=O)c1ccc(cc1)Cl
  • InChi: 1S/C20H23ClN2O6S/c1-12-4-7-16(10-13(12)2)22-18(25)11-29-20(26)19(14(3)24)23-30(27,28)17-8-5-15(21)6-9-17/h4-10,14,19,23-24H,11H2,1-3H3,(H,22,25)
  • InChiKey: LBJWZYUUHUKGJB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-[(3,4-dimethylphenyl)amino]-2-oxo-ethyl] 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxy-butanoate
  • 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoic acid [2-[(3,4-dimethylphenyl)amino]-2-oxoethyl] ester
  • 2-[(4-chlorophenyl)sulfonylamino]-3-hydroxy-butyric acid [2-[(3,4-dimethylphenyl)amino]-2-keto-ethyl] ester
  • T0512-5865
  • MLS000393292
  • SMR000243689

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 5, group A, member 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 5, group A, member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein Get druggable targets OG5_131813 All targets in OG5_131813
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K08027 nuclear receptor, subfamily 5, group A, member 2, putative Get druggable targets OG5_131813 All targets in OG5_131813
Brugia malayi Nuclear hormone receptor family member nhr-25 Get druggable targets OG5_131813 All targets in OG5_131813
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis FTZ F1 nuclear receptor protein Get druggable targets OG5_131813 All targets in OG5_131813
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni hypothetical protein Get druggable targets OG5_131813 All targets in OG5_131813
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis FTZ F1 alpha Get druggable targets OG5_131813 All targets in OG5_131813
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus FTZ F1 alpha Get druggable targets OG5_149993 All targets in OG5_149993
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131813 All targets in OG5_131813
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Nuclear hormone receptor family member nhr-25 Get druggable targets OG5_131813 All targets in OG5_131813
Echinococcus granulosus FTZ F1 nuclear receptor protein Get druggable targets OG5_131813 All targets in OG5_131813
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Echinococcus granulosus FTZ F1 nuclear receptor protein nuclear receptor subfamily 5, group A, member 1 461 aa 460 aa 32.6 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein nuclear receptor subfamily 5, group A, member 2 469 aa 431 aa 22.5 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0792
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0098 0.1359
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0024 0.0107 0.0792
Schistosoma mansoni hypothetical protein 0.0509 0.6196 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0098 0.0728
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0792
Toxoplasma gondii NADPH-glutathione reductase 0.0016 0.0001 0.0013
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0792
Echinococcus granulosus geminin 0.0509 0.6196 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0098 0.1214
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0722 0.1165
Loa Loa (eye worm) hypothetical protein 0.0123 0.1347 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0117 0.1272 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.08 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0145 0.1796
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.0456 0.3583
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0107 0.0172
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0027 0.0145 0.0396
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0001 0.0008
Loa Loa (eye worm) hypothetical protein 0.0024 0.0098 0.0728
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0722 0.1165
Brugia malayi Steroid receptor seven-up type 2 0.0024 0.0107 0.0792
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0001 0.0002
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0024 0.0107 0.0792
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0001 0.0027
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0105 0.1124 0.8741
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0107 0.0107
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0107 0.0792
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0016 0.0001 0.0014
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0722 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0024 0.0107 0.0263
Trypanosoma cruzi trypanothione reductase, putative 0.0016 0.0001 0.0027
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0001 0.0027
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0001 0.0027
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0001 0.5
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0016 0.0001 0.0013
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0123 0.1347 0.2173
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0098 0.1359
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0024 0.0107 0.0263
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.008 0.08 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.001 0.0082
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0937 0.1512
Mycobacterium tuberculosis Probable reductase 0.0105 0.1124 0.8838
Schistosoma mansoni hypothetical protein 0.0509 0.6196 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0722 0.0722
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0024 0.0107 0.0792
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0016 0.0001 0.0013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0024 0.0107 0.0792
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0105 0.1124 0.8838
Echinococcus granulosus ecdysone induced protein 78C 0.0024 0.0107 0.0172
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0098 0.0728
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0145 0.1806
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0001 0.0027
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0024 0.0107 0.0107
Schistosoma mansoni coup transcription factor 0.0024 0.0107 0.0172
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0024 0.0107 0.0172
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0105 0.1124 0.8838
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0001 0.0027
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0024 0.0107 0.0792
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0098 0.1359
Loa Loa (eye worm) hypothetical protein 0.0018 0.0023 0.0168
Brugia malayi glutathione reductase 0.0046 0.038 0.2825
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0722 0.5673
Loa Loa (eye worm) hypothetical protein 0.0018 0.0023 0.0168
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0024 0.0107 0.0792
Mycobacterium tuberculosis Probable oxidoreductase 0.0117 0.1272 1
Onchocerca volvulus 0.0024 0.0107 0.0263
Schistosoma mansoni nuclear hormone receptor 0.0024 0.0107 0.0172
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0001 0.0014
Plasmodium falciparum thioredoxin reductase 0.0046 0.038 0.4753
Brugia malayi photoreceptor-specific nuclear receptor 0.0024 0.0107 0.0792
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.038 0.0614
Loa Loa (eye worm) hypothetical protein 0.0024 0.0098 0.0728
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0937 0.0937
Loa Loa (eye worm) steroid hormone receptor 0.0024 0.0107 0.0792
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0426 0.0688
Echinococcus multilocularis ecdysone induced protein 78C 0.0024 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.005 0.0426 0.3167
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.08 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0024 0.0107 0.0792
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0016 0.0001 0.0027
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0098 0.0771
Echinococcus multilocularis FTZ F1 alpha 0.0123 0.1347 0.1347
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0001 0.0014
Plasmodium falciparum glutathione reductase 0.0016 0.0001 0.0013
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0001 0.0027
Plasmodium falciparum glutathione reductase 0.0046 0.038 0.4753
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.001 0.0082
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0117 0.1272 1
Echinococcus granulosus FTZ F1 alpha 0.0489 0.5945 0.9596
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0023 0.0271
Mycobacterium ulcerans hypothetical protein 0.0024 0.0098 0.1214
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0098 0.5
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0001 0.0027
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0123 0.1347 0.2173
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0722 0.9014
Loa Loa (eye worm) glutathione reductase 0.0046 0.038 0.2825
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.008 0.08 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0098 0.1214
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0792
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0024 0.0107 0.0792
Loa Loa (eye worm) hypothetical protein 0.0018 0.0023 0.0168
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0937 0.1512
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0722 0.1165
Schistosoma mansoni retinoic acid receptor RXR 0.0024 0.0107 0.0172
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0024 0.0107 0.0172
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.038 0.2825
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0107 0.0792
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.0937 0.6957
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0024 0.0107 0.0792
Loa Loa (eye worm) hypothetical protein 0.0018 0.0023 0.0168
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0016 0.0001 0.0013
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0016 0.0001 0.0027
Echinococcus multilocularis tumor protein p63 0.0341 0.4081 0.4081
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0001 0.0027
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0024 0.0107 0.0172
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0001 0.0027
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0024 0.0107 0.0172
Toxoplasma gondii hypothetical protein 0.0027 0.0145 0.1806
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0792
Schistosoma mansoni thyroid hormone receptor 0.0024 0.0107 0.0172
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0024 0.0107 0.0107
Brugia malayi Probable ClpP-like protease 0.008 0.08 0.5944
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0098 0.1214
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0024 0.0107 0.0792
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0023 0.0271
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0098 0.0771
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.008 0.08 0.5983
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0098 0.1214
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.008 0.08 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0792
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0001 0.5
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0016 0.0001 0.0014
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0001 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0024 0.0107 0.0107
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0105 0.1124 0.8838
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0024 0.0107 0.0172
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.038 0.038
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.0107 0.0792
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0722 0.9014
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0023 0.0283
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.038 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0001 0.0002
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0098 0.1214
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0117 0.1272 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0024 0.0107 0.0172
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0937 0.1512
Schistosoma mansoni thyroid hormone receptor 0.0024 0.0107 0.0172
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0937 0.0937
Trypanosoma brucei trypanothione reductase 0.0046 0.038 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0098 0.0728
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0024 0.0107 0.0172
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0001 0.0001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0937 0.1512
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.008 0.08 0.08
Loa Loa (eye worm) hypothetical protein 0.008 0.08 0.5944
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0145 0.1806
Brugia malayi ecdysteroid receptor 0.0024 0.0107 0.0792
Echinococcus granulosus tumor protein p63 0.0341 0.4081 0.6587
Schistosoma mansoni hypothetical protein 0.0099 0.104 0.1678
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0456 0.0736
Brugia malayi nuclear hormone receptor 0.0024 0.0107 0.0792
Echinococcus multilocularis geminin 0.0509 0.6196 0.6196
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.038 0.4753
Leishmania major trypanothione reductase 0.0046 0.038 0.5272
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0024 0.0107 0.0792
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.001 0.0082
Loa Loa (eye worm) hypothetical protein 0.0018 0.0023 0.0168
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0123 0.1347 0.1347
Schistosoma mansoni RAR-like nuclear receptor 0.0024 0.0107 0.0172
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0024 0.0107 0.0172
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0016 0.0001 0.0008
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.08 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.038 0.4753
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.001 0.0082
Toxoplasma gondii thioredoxin reductase 0.0046 0.038 0.4753
Brugia malayi steroid hormone receptor 0.0024 0.0107 0.0792
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.0937 0.6957
Mycobacterium tuberculosis Probable dehydrogenase 0.0105 0.1124 0.8838
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0024 0.0107 0.0792
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0024 0.0107 0.0107
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0024 0.0107 0.0792
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0098 0.0728
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.008 0.08 0.1292
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.0107 0.0172
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0016 0.0001 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0123 0.1347 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0024 0.0107 0.0172
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0722 0.9015
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0456 0.0456
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.08 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0001 0.0027
Brugia malayi nuclear receptor NHR-88 0.0024 0.0107 0.0792
Onchocerca volvulus 0.005 0.0426 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.08 1
Schistosoma mansoni peptidase Clp (S14 family) 0.008 0.08 0.1292
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.08 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0098 0.1214
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.038 0.2991
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0107 0.0792
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0937 0.1512
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0024 0.0107 0.0792
Echinococcus multilocularis thyroid hormone receptor alpha 0.0024 0.0107 0.0107
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0024 0.0107 0.0172
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0456 0.3047
Brugia malayi Thioredoxin reductase 0.0046 0.038 0.2825
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0098 0.5
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0105 0.1124 0.8838
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0023 0.0283
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0722 0.9014
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0023 0.0178
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0024 0.0107 0.0792
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.0456 0.3583
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0098 0.1214
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.008 0.08 1
Onchocerca volvulus Bile acid receptor homolog 0.0024 0.0107 0.0263
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0016 0.0001 0.0013
Plasmodium falciparum thioredoxin reductase 0.0016 0.0001 0.0013
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0024 0.0107 0.0792
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0123 0.1347 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 2.166 uM PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 11.955 uM PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 35.865 uM PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1158 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) = 1.2589 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) 1.4125 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) 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) 11.6891 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 63.0957 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
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.