Detailed information for compound 214974

Basic information

Technical information
  • TDR Targets ID: 214974
  • Name: 2-[4-[[3-[[4-(2-carboxyphenyl)phenyl]methylsu lfanyl]-5-(2-methylpropyl)-1,2,4-triazol-1-yl ]methyl]phenyl]benzoic acid
  • MW: 577.693 | Formula: C34H31N3O4S
  • H donors: 2 H acceptors: 6 LogP: 7.87 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(Cc1nc(nn1Cc1ccc(cc1)c1ccccc1C(=O)O)SCc1ccc(cc1)c1ccccc1C(=O)O)C
  • InChi: 1S/C34H31N3O4S/c1-22(2)19-31-35-34(42-21-24-13-17-26(18-14-24)28-8-4-6-10-30(28)33(40)41)36-37(31)20-23-11-15-25(16-12-23)27-7-3-5-9-29(27)32(38)39/h3-18,22H,19-21H2,1-2H3,(H,38,39)(H,40,41)
  • InChiKey: FEKGSAHILFZCMZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[[3-[[4-(2-carboxyphenyl)phenyl]methylsulfanyl]-5-isobutyl-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
  • 2-[4-[[3-[[4-(2-carboxyphenyl)phenyl]methylthio]-5-isobutyl-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
  • 2-[4-[[3-[[4-(2-carboxyphenyl)benzyl]thio]-5-isobutyl-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens angiotensin II receptor, type 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor angiotensin II receptor, type 2 363 aa 398 aa 18.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.012 0.182 0.237
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.229 0.2767
Trypanosoma cruzi metacaspase, putative 0.0144 0.229 0.2767
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.012 0.182 0.237
Schistosoma mansoni caspase-3 (C14 family) 0.038 0.7003 0.9163
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0129 0.1999 0.2606
Loa Loa (eye worm) hypothetical protein 0.0134 0.2093 0.2093
Trypanosoma brucei metacaspase 0.0144 0.229 0.2749
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0041 0.0242 0.0304
Echinococcus granulosus caspase 0.038 0.7003 0.9163
Echinococcus granulosus ubiquitin specific protease 41 0.012 0.182 0.237
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.0758 0.0673
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0067 0.0758 0.0673
Onchocerca volvulus 0.0134 0.2093 0.4207
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0144 0.229 0.2767
Echinococcus granulosus caspase 3 0.0236 0.4136 0.5406
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0746 0.0657
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0412 0.7642 1
Onchocerca volvulus 0.0054 0.0503 0.0995
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0144 0.229 0.2767
Onchocerca volvulus 0.0117 0.1756 0.3527
Trypanosoma cruzi cytochrome P450, putative 0.0042 0.0261 0.0025
Brugia malayi Cell death protein 3 precursor 0.0278 0.496 0.4954
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0144 0.229 0.2238
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0067 0.0758 0.0016
Schistosoma mansoni caspase-7 (C14 family) 0.038 0.7003 0.9163
Schistosoma mansoni adenosylhomocysteinase 0.0255 0.4509 0.5895
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0144 0.229 0.2238
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0412 0.7642 1
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0041 0.0242 0.5
Echinococcus granulosus aryl hydrocarbon receptor 0.0041 0.0242 0.0304
Loa Loa (eye worm) adenosylhomocysteinase 0.0412 0.7642 0.7642
Onchocerca volvulus 0.0041 0.0242 0.0468
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0144 0.229 0.2767
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0144 0.229 0.2238
Trypanosoma brucei metacaspase 5, putative 0.0144 0.229 0.2749
Brugia malayi PAS domain containing protein 0.0158 0.2576 0.2568
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0144 0.229 0.2767
Loa Loa (eye worm) cytochrome P450 family protein 0.0042 0.0261 0.0261
Trypanosoma brucei metacaspase MCA2 0.0144 0.229 0.2749
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0144 0.229 0.2767
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0746 0.0681
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.012 0.182 0.1811
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0412 0.7642 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0042 0.0261 0.0261
Schistosoma mansoni caspase-7 (C14 family) 0.0278 0.496 0.6486
Echinococcus granulosus L aminoadipate semialdehyde 0.0091 0.1239 0.161
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0412 0.7642 1
Trypanosoma cruzi cytochrome P450, putative 0.0042 0.0261 0.0025
Onchocerca volvulus Cell death protein 3 homolog 0.0278 0.496 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0134 0.2093 0.2729
Schistosoma mansoni cellular tumor antigen P53 0.0054 0.0503 0.0645
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0144 0.229 0.2282
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0144 0.229 0.2767
Entamoeba histolytica adenosylhomocysteinase, putative 0.0412 0.7642 1
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.012 0.182 0.2112
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.012 0.182 0.237
Trypanosoma brucei metacaspase MCA3 0.0144 0.229 0.2749
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.038 0.7003 0.9163
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0129 0.1999 0.2606
Echinococcus multilocularis adenosylhomocysteinase 0.0412 0.7642 1
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0746 0.0964
Schistosoma mansoni adenosylhomocysteinase 0.0255 0.4509 0.5895
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.229 0.2767
Echinococcus multilocularis tumor protein p63 0.037 0.6803 0.8902
Echinococcus multilocularis caspase 0.038 0.7003 0.9163
Trypanosoma cruzi metacaspase 5, putative 0.0144 0.229 0.2767
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0067 0.0758 0.0696
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0041 0.0242 0.0304
Schistosoma mansoni lipoxygenase 0.0129 0.1999 0.2606
Brugia malayi Cytochrome P450 family protein 0.0044 0.0301 0.0291
Brugia malayi Adenosylhomocysteinase 0.0412 0.7642 0.7639
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.012 0.182 0.2132
Schistosoma mansoni aryl hydrocarbon receptor 0.0158 0.2576 0.3361
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0067 0.0758 0.0748
Schistosoma mansoni adenosylhomocysteinase 0.0255 0.4509 0.5895
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0746 0.0964
Mycobacterium ulcerans putative regulatory protein 0.0117 0.1756 0.2026
Trichomonas vaginalis conserved hypothetical protein 0.012 0.182 0.2132
Loa Loa (eye worm) hypothetical protein 0.0054 0.0503 0.0503
Schistosoma mansoni single-minded 0.0158 0.2576 0.3361
Brugia malayi bHLH-PAS transcription factor 0.0117 0.1756 0.1747
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0091 0.1239 0.161
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.229 0.2767
Schistosoma mansoni lipoxygenase 0.009 0.1224 0.159
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.229 0.2767
Schistosoma mansoni hypothetical protein 0.0134 0.2093 0.2729
Toxoplasma gondii adenosylhomocysteinase, putative 0.0412 0.7642 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.1239 0.1239
Leishmania major S-adenosylhomocysteine hydrolase 0.0412 0.7642 1
Echinococcus multilocularis aryl hydrocarbon receptor 0.0041 0.0242 0.0304
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.012 0.182 0.237
Echinococcus multilocularis caspase 2 0.0278 0.496 0.6486
Trypanosoma cruzi metacaspase, putative 0.0144 0.229 0.2767
Echinococcus granulosus caspase 2 0.0278 0.496 0.6486
Loa Loa (eye worm) hypothetical protein 0.0144 0.229 0.229
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0746 0.0964
Loa Loa (eye worm) hypothetical protein 0.0041 0.0242 0.0242
Onchocerca volvulus 0.0091 0.1239 0.2482
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0144 0.229 0.2767
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0144 0.229 0.2767
Echinococcus granulosus single minded 2 0.0117 0.1756 0.2288
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0011 0.0011
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0412 0.7642 1
Echinococcus multilocularis caspase 8 0.0144 0.229 0.2987
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0144 0.229 0.2767
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0746 0.0657
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0041 0.0242 0.0242
Trypanosoma cruzi metacaspase, putative 0.0144 0.229 0.2767
Schistosoma mansoni adenosylhomocysteinase 0.0412 0.7642 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0412 0.7642 1
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.229 0.2767
Trypanosoma brucei Metacaspase-4 0.0144 0.229 0.2749
Loa Loa (eye worm) hypothetical protein 0.0029 0.0011 0.0011
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0067 0.0758 0.0979
Loa Loa (eye worm) hypothetical protein 0.0278 0.496 0.496
Echinococcus multilocularis transfer RNA-Lys 0.0117 0.1756 0.2288
Trypanosoma cruzi metacaspase 5, putative 0.0144 0.229 0.2767
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.012 0.182 0.2132
Echinococcus granulosus tumor protein p63 0.037 0.6803 0.8902
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.038 0.7003 0.9163
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.012 0.182 0.5
Echinococcus granulosus adenosylhomocysteinase 0.0412 0.7642 1
Brugia malayi Cytochrome P450 family protein 0.0042 0.0261 0.0251
Echinococcus multilocularis caspase 3 0.0236 0.4136 0.5406
Echinococcus granulosus caspase 8 0.0144 0.229 0.2987
Loa Loa (eye worm) CYP4Cod1 0.0042 0.0261 0.0261
Echinococcus multilocularis ubiquitin specific protease 41 0.012 0.182 0.237
Loa Loa (eye worm) cytochrome P450 family protein 0.0044 0.0301 0.0301
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.012 0.182 0.237
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0412 0.7642 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0746 0.0657
Plasmodium falciparum adenosylhomocysteinase 0.0412 0.7642 1
Leishmania major cytochrome p450-like protein 0.0042 0.0261 0.0025
Echinococcus granulosus apoptotic protease activating factor 1 0.0134 0.2093 0.2729
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.012 0.182 0.2132
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.012 0.182 0.2132
Leishmania major metacaspase, putative 0.0144 0.229 0.2767
Brugia malayi hypoxia-induced factor 1 0.0489 0.9181 0.918
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.012 0.182 0.2132
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.229 0.2767
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0091 0.1239 0.123
Loa Loa (eye worm) hypoxia-induced factor 1 0.0489 0.9181 0.9181
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.0589 0.0589
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.0758 0.0979
Loa Loa (eye worm) hypothetical protein 0.0531 1 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0091 0.1239 0.161
Loa Loa (eye worm) hypothetical protein 0.012 0.182 0.182
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0412 0.7642 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.012 0.182 0.237
Brugia malayi Cytochrome P450 family protein 0.0042 0.0261 0.0251
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0144 0.229 0.2987
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0067 0.0758 0.0979
Brugia malayi hypothetical protein 0.0134 0.2093 0.2085
Trypanosoma cruzi metacaspase, putative 0.0144 0.229 0.2767
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0011 0.0011
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0746 0.0964
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0412 0.7642 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0412 0.7642 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0129 0.2003 0.2379
Schistosoma mansoni adenosylhomocysteinase 0.0255 0.4509 0.5895

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.5 Inhibition of angiotensin II induced contractions in rabbit aortic ring preparation. ChEMBL. No reference
pA2 (functional) = 7.5 Inhibition of angiotensin II induced contractions in rabbit aortic ring preparation. ChEMBL. No reference

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

No literature references available for this target.

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