Detailed information for compound 1580522

Basic information

Technical information
  • TDR Targets ID: 1580522
  • Name: 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethox y)-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indo l-2-yl]-2,2-dimethylpropanoic acid
  • MW: 585.779 | Formula: C33H35N3O3S2
  • H donors: 1 H acceptors: 4 LogP: 6.94 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(Cc1n(Cc2ccc(cc2)c2nccs2)c2c(c1SC(C)(C)C)cc(cc2)OCc1ccccn1)(C)C
  • InChi: 1S/C33H35N3O3S2/c1-32(2,3)41-29-26-18-25(39-21-24-8-6-7-15-34-24)13-14-27(26)36(28(29)19-33(4,5)31(37)38)20-22-9-11-23(12-10-22)30-35-16-17-40-30/h6-18H,19-21H2,1-5H3,(H,37,38)
  • InChiKey: GRQYMCJQVKMJAT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[3-tert-butylsulfanyl-5-(2-pyridylmethoxy)-1-[(4-thiazol-2-ylphenyl)methyl]indol-2-yl]-2,2-dimethyl-propanoic acid
  • 3-[3-(tert-butylthio)-5-(2-pyridylmethoxy)-1-[[4-(2-thiazolyl)phenyl]methyl]-2-indolyl]-2,2-dimethylpropanoic acid
  • 3-[3-(tert-butylthio)-5-(2-pyridylmethoxy)-1-(4-thiazol-2-ylbenzyl)indol-2-yl]-2,2-dimethyl-propionic acid
  • 3-[3-tert-butylsulfanyl-5-(pyridin-2-ylmethoxy)-1-[[4-(1,3-thiazol-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethyl-propanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 5-lipoxygenase-activating protein Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus endoplasmin 0.0043 0.0174 0.0174
Echinococcus multilocularis FTZ F1 alpha 0.0065 0.0477 0.0477
Echinococcus granulosus survival motor neuron protein 1 0.025 0.3034 0.3034
Trypanosoma brucei Heat shock protein 83, putative 0.0046 0.0212 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0211 0.0211
Trypanosoma cruzi Aminopeptidase M1, putative 0.0039 0.0116 0.5477
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.005 0.005
Schistosoma mansoni thyroid hormone receptor 0.0065 0.0477 0.0492
Echinococcus multilocularis heat shock protein 0.0046 0.0212 0.0212
Mycobacterium ulcerans aminopeptidase N PepN 0.0039 0.0116 0.159
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0732 0.9683 0.9683
Schistosoma mansoni hypothetical protein 0.017 0.192 0.1983
Entamoeba histolytica hypothetical protein 0.0036 0.0076 0.36
Loa Loa (eye worm) hypothetical protein 0.0065 0.0477 0.0477
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.0477 0.0477
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0034 0.0054 0.0055
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0211 0.0211
Brugia malayi nuclear receptor RXR 0.0031 0.0003 0.0003
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0039 0.0116 0.4463
Trypanosoma brucei heat shock protein, putative 0.0046 0.0212 1
Echinococcus granulosus FTZ F1 alpha 0.0065 0.0477 0.0477
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0039 0.0116 0.0116
Echinococcus multilocularis nuclear receptor nhr 48 0.0031 0.0003 0.0003
Trichomonas vaginalis heat shock protein, putative 0.0043 0.0174 0.776
Echinococcus granulosus tumor protein p63 0.0358 0.4515 0.4515
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.0477 0.0477
Echinococcus multilocularis ecdysone induced protein 78C 0.0065 0.0477 0.0477
Echinococcus multilocularis aminopeptidase N 0.0039 0.0116 0.0116
Brugia malayi hypoxia-induced factor 1 0.0159 0.1779 0.1779
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0211 0.0218
Loa Loa (eye worm) hypothetical protein 0.0065 0.0477 0.0477
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0039 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0039 0.0116 0.0116
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0065 0.0477 0.0477
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0039 0.0116 0.0588
Schistosoma mansoni hypothetical protein 0.0034 0.005 0.0052
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0065 0.0477 0.0477
Echinococcus granulosus nuclear receptor nhr 48 0.0031 0.0003 0.0003
Loa Loa (eye worm) nuclear hormone receptor 0.0031 0.0003 0.0003
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 0.1444 0.1444
Trypanosoma brucei heat shock protein, putative 0.0046 0.0212 1
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0039 0.0116 0.5477
Echinococcus granulosus single minded 2 0.0038 0.0106 0.0106
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.0477 0.0477
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0065 0.0477 0.0477
Brugia malayi nuclear receptor NHR-88 0.0065 0.0477 0.0477
Schistosoma mansoni retinoic acid receptor RXR 0.0065 0.0477 0.0492
Echinococcus granulosus heat shock protein 90 0.0039 0.0121 0.0121
Echinococcus granulosus leukotriene A 4 hydrolase 0.0732 0.9683 0.9683
Onchocerca volvulus 0.0039 0.0116 0.244
Brugia malayi ecdysteroid receptor 0.0065 0.0477 0.0477
Schistosoma mansoni nuclear receptor 0.0031 0.0003 0.0003
Brugia malayi Peptidase family M1 containing protein 0.0039 0.0116 0.0116
Echinococcus multilocularis thyroid hormone receptor alpha 0.0065 0.0477 0.0477
Brugia malayi nuclear receptor NHR-67 0.0031 0.0003 0.0003
Trypanosoma cruzi aminopeptidase, putative 0.0039 0.0116 0.5477
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0065 0.0477 0.0477
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.0477 0.0477
Giardia lamblia Heat shock protein HSP 90-alpha 0.0046 0.0212 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0039 0.0116 0.0116
Echinococcus granulosus aminopeptidase N 0.0039 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0039 0.0116 0.0116
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Schistosoma mansoni cellular tumor antigen P53 0.0052 0.0302 0.0312
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0065 0.0477 0.0492
Loa Loa (eye worm) DR-78 0.0031 0.0003 0.0003
Entamoeba histolytica heat shock protein 90, putative 0.0046 0.0212 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0065 0.0477 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0211 0.0218
Brugia malayi Steroid receptor seven-up type 2 0.0065 0.0477 0.0477
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Trypanosoma cruzi heat shock protein 85, putative 0.0046 0.0212 1
Plasmodium vivax heat shock protein 86, putative 0.0046 0.0212 0.1074
Brugia malayi hypothetical protein 0.0034 0.0054 0.0054
Trypanosoma brucei aminopeptidase, putative 0.0039 0.0116 0.5477
Loa Loa (eye worm) hypothetical protein 0.0034 0.0054 0.0054
Brugia malayi PAS domain containing protein 0.0051 0.029 0.029
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0065 0.0477 0.0477
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0065 0.0477 0.0477
Echinococcus granulosus Nuclear hormone receptor HR96 0.0031 0.0003 0.0003
Echinococcus multilocularis transfer RNA-Lys 0.0038 0.0106 0.0106
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Plasmodium vivax endoplasmin, putative 0.0046 0.0212 0.1074
Loa Loa (eye worm) TATA binding protein associated factor 0.0039 0.0116 0.0116
Onchocerca volvulus 0.0065 0.0477 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0211 0.0211
Brugia malayi hypothetical protein 0.0337 0.4225 0.4225
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 0.1444 0.1492
Echinococcus multilocularis geminin 0.017 0.192 0.192
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0039 0.0116 0.5477
Loa Loa (eye worm) endoplasmin 0.0046 0.0212 0.0212
Trypanosoma brucei heat shock protein 90, putative 0.0046 0.0212 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0116 0.0116
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0065 0.0477 0.0477
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0039 0.0116 0.5477
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0732 0.9683 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0039 0.0116 0.0116
Brugia malayi steroid hormone receptor 0.0065 0.0477 0.0477
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Brugia malayi hypothetical protein 0.025 0.3034 0.3034
Schistosoma mansoni nuclear hormone receptor 0.0031 0.0003 0.0003
Echinococcus multilocularis endoplasmin 0.0043 0.0174 0.0174
Schistosoma mansoni heat shock protein 0.0046 0.0212 0.0219
Toxoplasma gondii heat shock protein 90, putative 0.0046 0.0212 0.1074
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0034 0.0054 0.0055
Trypanosoma cruzi heat shock protein 85, putative 0.0046 0.0212 1
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0043 0.0174 0.817
Brugia malayi Endoplasmin precursor 0.0046 0.0212 0.0212
Schistosoma mansoni coup transcription factor 0.0065 0.0477 0.0492
Loa Loa (eye worm) heat shock protein 90 0.0046 0.0212 0.0212
Trypanosoma cruzi heat shock protein 85, putative 0.0046 0.0212 1
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0755 1 1
Brugia malayi Nuclear hormone receptor E75 0.0031 0.0003 0.0003
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0065 0.0477 0.0492
Echinococcus granulosus ecdysone induced protein 78C 0.0065 0.0477 0.0477
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0031 0.0003 0.0003
Brugia malayi hypothetical protein 0.0031 0.0003 0.0003
Brugia malayi hypothetical protein 0.0034 0.0054 0.0054
Trypanosoma brucei heat shock protein 90, putative 0.0046 0.0212 1
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.1228 0.1228
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.0477 0.0477
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0039 0.0116 0.5477
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0039 0.0116 0.5477
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.0284 0.0284
Echinococcus granulosus microsomal glutathione S transferase 3 0.0135 0.1444 0.1444
Brugia malayi Nuclear hormone receptor E75 0.0031 0.0003 0.0003
Brugia malayi tailless protein 0.0031 0.0003 0.0003
Trypanosoma cruzi Heat shock protein 83, putative 0.0046 0.0212 1
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Brugia malayi nuclear receptor RXR 0.0034 0.0054 0.0054
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0065 0.0477 0.0477
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0065 0.0477 0.0492
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0076 0.0076
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0065 0.0477 0.0477
Onchocerca volvulus 0.0031 0.0003 0.0059
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0211 0.0211
Onchocerca volvulus 0.0051 0.0284 0.596
Trypanosoma brucei Aminopeptidase M1, putative 0.0039 0.0116 0.5477
Onchocerca volvulus Bile acid receptor homolog 0.0065 0.0477 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0031 0.0003 0.0059
Loa Loa (eye worm) hypothetical protein 0.0065 0.0477 0.0477
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0043 0.0174 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0039 0.0116 0.5477
Mycobacterium ulcerans heat shock protein 90 0.0043 0.0174 1
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0135 0.1444 0.1492
Schistosoma mansoni nuclear receptor 0.0031 0.0003 0.0003
Entamoeba histolytica hypothetical protein 0.0036 0.0076 0.36
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0039 0.0116 0.5477
Toxoplasma gondii heat shock protein HSP90 0.0046 0.0212 0.1074
Brugia malayi MH2 domain containing protein 0.0119 0.1228 0.1228
Loa Loa (eye worm) hypothetical protein 0.005 0.0268 0.0268
Echinococcus granulosus heat shock protein 0.0046 0.0212 0.0212
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0039 0.0116 0.0116
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0031 0.0003 0.0003
Treponema pallidum heat shock protein 90 0.0043 0.0174 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.0051 0.029 0.03
Schistosoma mansoni nuclear receptor nhr-48 0.0031 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0034 0.0054 0.0054
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0211 0.0218
Loa Loa (eye worm) hypothetical protein 0.0173 0.1964 0.1964
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0031 0.0003 0.0003
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0039 0.0116 0.012
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0755 1 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0039 0.0116 0.0116
Loa Loa (eye worm) aminopeptidase N 0.0039 0.0116 0.0116
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0039 0.0116 0.5477
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Brugia malayi ecdysone receptor 0.0031 0.0003 0.0003
Brugia malayi hypothetical protein 0.0173 0.1964 0.1964
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0039 0.0116 0.0116
Schistosoma mansoni single-minded 0.0051 0.029 0.03
Trypanosoma cruzi heat shock protein 90, putative 0.0046 0.0212 1
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Toxoplasma gondii MAPEG family protein 0.0135 0.1444 0.7303
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0034 0.0054 0.0054
Onchocerca volvulus 0.0039 0.0116 0.244
Brugia malayi Peptidase family M1 containing protein 0.0039 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0065 0.0477 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0065 0.0477 0.0477
Plasmodium falciparum heat shock protein 90 0.0046 0.0212 0.0895
Echinococcus multilocularis heat shock protein 90 0.0039 0.0121 0.0121
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0043 0.0174 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0031 0.0003 0.0003
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0065 0.0477 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0039 0.0116 0.5477
Plasmodium falciparum heat shock protein 90, putative 0.0174 0.1978 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0477 0.0477
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0039 0.0116 0.4463
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0755 1 1
Schistosoma mansoni nuclear hormone receptor 0.0065 0.0477 0.0492
Trypanosoma cruzi aminopeptidase, putative 0.0039 0.0116 0.5477
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Loa Loa (eye worm) hypothetical protein 0.025 0.3034 0.3034
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0039 0.0116 0.0116
Trypanosoma brucei heat shock protein, putative 0.0046 0.0212 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.005 0.005
Echinococcus granulosus geminin 0.017 0.192 0.192
Schistosoma mansoni survival motor neuron protein 0.0051 0.0284 0.0293
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0031 0.0003 0.0003
Brugia malayi nuclear hormone receptor family member odr-7 0.0031 0.0003 0.0003
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0065 0.0477 0.0477
Schistosoma mansoni zinc finger protein 0.0031 0.0003 0.0003
Schistosoma mansoni thyroid hormone receptor 0.0065 0.0477 0.0492
Brugia malayi hypothetical protein 0.0039 0.0116 0.0116
Schistosoma mansoni hypothetical protein 0.017 0.192 0.1983
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0031 0.0003 0.0003
Trichomonas vaginalis heat shock protein, putative 0.0039 0.0121 0.4732
Echinococcus granulosus thyroid hormone receptor alpha 0.0031 0.0003 0.0003
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0039 0.0116 0.5477
Brugia malayi nuclear hormone receptor 0.0031 0.0003 0.0003
Brugia malayi hypothetical protein 0.0036 0.0076 0.0076
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0039 0.0116 0.0399
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Onchocerca volvulus 0.0039 0.0116 0.244
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0721 0.9526 0.9838
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.0477 0.0477
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0211 0.0211
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0043 0.0174 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.0054 0.0054
Entamoeba histolytica heat shock protein 90, putative 0.0046 0.0212 1
Giardia lamblia Grp94/Hsp90 0.0043 0.0174 0.5748
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0031 0.0003 0.0003
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.0054 0.0054
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0039 0.0121 0.0121
Trypanosoma cruzi heat shock protein 85, putative 0.0039 0.0121 0.5696
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0065 0.0477 0.0477
Loa Loa (eye worm) hypothetical protein 0.0065 0.0477 0.0477
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.0477 0.0477
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0039 0.0116 0.012
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0065 0.0477 0.0477
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0065 0.0477 0.0492
Echinococcus multilocularis tumor protein p63 0.0358 0.4515 0.4515
Entamoeba histolytica hypothetical protein 0.0036 0.0076 0.36
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0076 0.0079
Trypanosoma brucei heat shock protein, putative 0.0046 0.0212 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0065 0.0477 0.0477
Loa Loa (eye worm) hypothetical protein 0.0034 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0065 0.0477 0.0477
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0211 0.0211
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.0477 0.0477
Trichomonas vaginalis heat shock protein, putative 0.0046 0.0212 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0039 0.0116 0.0588
Schistosoma mansoni RAR-like nuclear receptor 0.0065 0.0477 0.0492
Echinococcus granulosus Nuclear hormone receptor HR96 0.0031 0.0003 0.0003
Trypanosoma brucei heat shock protein, putative 0.0046 0.0212 1
Onchocerca volvulus 0.0052 0.0302 0.6335
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0039 0.0116 0.0116
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0034 0.0054 0.0054
Loa Loa (eye worm) steroid hormone receptor 0.0065 0.0477 0.0477
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0268 0.0268
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0039 0.0116 0.0116
Echinococcus multilocularis heat shock protein 90 0.0046 0.0212 0.0212
Onchocerca volvulus 0.0038 0.0106 0.2213
Schistosoma mansoni hypothetical protein 0.0036 0.0076 0.0079
Brugia malayi hypothetical protein 0.0031 0.0003 0.0003
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0039 0.0116 0.0399
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.1228 0.1228
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.0126 0.0126
Brugia malayi Cytochrome P450 family protein 0.004 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Trypanosoma cruzi heat shock protein 90, putative 0.0039 0.0121 0.5696
Schistosoma mansoni hypothetical protein 0.0051 0.0284 0.0293
Loa Loa (eye worm) hypoxia-induced factor 1 0.0159 0.1779 0.1779
Entamoeba histolytica aminopeptidase, putative 0.0039 0.0116 0.5477
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0039 0.0116 0.5477
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.0477 0.0477
Loa Loa (eye worm) hypothetical protein 0.0065 0.0477 0.0477
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0039 0.0116 0.4463
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0031 0.0003 0.0003
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0034 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0034 0.0054 0.0054
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Plasmodium vivax heat shock protein, putative 0.0174 0.1978 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0065 0.0477 0.0477
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0031 0.0003 0.0059
Schistosoma mansoni aminopeptidase A (M01 family) 0.0039 0.0116 0.012
Schistosoma mansoni endoplasmin 0.0046 0.0212 0.0219
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0065 0.0477 0.0492
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0065 0.0477 0.0477
Loa Loa (eye worm) hypothetical protein 0.0052 0.0302 0.0302
Brugia malayi orphan nuclear receptor NR2E1 0.0031 0.0003 0.0003
Onchocerca volvulus 0.0031 0.0003 0.0059
Brugia malayi Peptidase family M1 containing protein 0.0039 0.0116 0.0116
Loa Loa (eye worm) hypothetical protein 0.0039 0.0116 0.0116
Brugia malayi photoreceptor-specific nuclear receptor 0.0065 0.0477 0.0477
Echinococcus multilocularis survival motor neuron protein 1 0.025 0.3034 0.3034
Brugia malayi heat shock protein 90 0.0046 0.0212 0.0212
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0732 0.9683 0.9683
Toxoplasma gondii Hsp90 domain-containing protein 0.0174 0.1978 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0039 0.0116 0.0116
Echinococcus granulosus heat shock protein 90 0.0046 0.0212 0.0212
Trypanosoma brucei heat shock protein, putative 0.0046 0.0212 1
Brugia malayi bHLH-PAS transcription factor 0.0038 0.0106 0.0106
Schistosoma mansoni steroid hormone receptor ad4bp 0.0065 0.0477 0.0492
Mycobacterium ulcerans aminopeptidase N PepN 0.0039 0.0116 0.159
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0268 0.0268
Loa Loa (eye worm) nuclear receptor NHR-67 0.0031 0.0003 0.0003
Brugia malayi hypothetical protein 0.0039 0.0116 0.0116
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0039 0.0116 0.0116
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.0477 0.0477
Schistosoma mansoni endoplasmin 0.0046 0.0212 0.0219
Toxoplasma gondii aminopeptidase N protein 0.0039 0.0116 0.0588
Leishmania major heat shock protein 83-1 0.0046 0.0212 1
Brugia malayi TATA binding protein associated factor 0.0039 0.0116 0.0116
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0065 0.0477 0.0477
Loa Loa (eye worm) hypothetical protein 0.0034 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0065 0.0477 0.0477
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0065 0.0477 0.0492
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003
Brugia malayi nuclear receptor NHR-88 0.0031 0.0003 0.0003
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0031 0.0003 0.0003
Brugia malayi nuclear hormone receptor family member nhr-6 0.0031 0.0003 0.0003
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0268 0.0268
Toxoplasma gondii aminopeptidase n, putative 0.0039 0.0116 0.0588
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.0477 0.0477
Trypanosoma brucei heat shock protein, putative 0.0046 0.0212 1
Brugia malayi conserved hypotetical protein 0.0031 0.0003 0.0003
Toxoplasma gondii aminopeptidase N, putative 0.0039 0.0116 0.0588
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0065 0.0477 0.0477
Trypanosoma brucei heat shock protein, putative 0.0046 0.0212 1
Schistosoma mansoni nuclear hormone receptor 0.0031 0.0003 0.0003
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0031 0.0003 0.0003
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0039 0.0116 0.012
Brugia malayi nuclear hormone receptor 0.0065 0.0477 0.0477
Trichomonas vaginalis heat shock protein, putative 0.0043 0.0174 0.776
Schistosoma mansoni heat shock protein 0.0046 0.0212 0.0219
Entamoeba histolytica hypothetical protein 0.0036 0.0076 0.36
Loa Loa (eye worm) hypothetical protein 0.0031 0.0003 0.0003

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) Inhibition of CYP1A2 ChEMBL. 19739647
IC50 (ADMET) Inhibition of CYP2C19 ChEMBL. 19739647
IC50 (ADMET) = 1.4 nM Inhibition of CYP3A4 ChEMBL. 19739647
IC50 (ADMET) = 4 nM Inhibition of CYP2D6 ChEMBL. 19739647
IC50 (binding) = 4.8 nM Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane ChEMBL. 19739647
IC50 (ADMET) = 9.1 nM Inhibition of CYP2C9 ChEMBL. 19739647
TDI (ADMET) = 0.033 /min Inhibition of CYP3A4 assessed as inhibition rate ChEMBL. 19739647

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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

1 literature reference was collected for this gene.

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