Detailed information for compound 310657

Basic information

Technical information
  • TDR Targets ID: 310657
  • Name: (2S)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimida zole-5-carbonyl)amino]-3-(5-hydroxy-1H-indol- 3-yl)propanoic acid
  • MW: 523.582 | Formula: C30H29N5O4
  • H donors: 4 H acceptors: 6 LogP: 4.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cc(O)cc2)NC(=O)c1ccc2c(c1)nc(n2C1CCCCC1)c1ccccn1
  • InChi: 1S/C30H29N5O4/c36-21-10-11-23-22(16-21)19(17-32-23)15-26(30(38)39)34-29(37)18-9-12-27-25(14-18)33-28(24-8-4-5-13-31-24)35(27)20-6-2-1-3-7-20/h4-5,8-14,16-17,20,26,32,36H,1-3,6-7,15H2,(H,34,37)(H,38,39)/t26-/m0/s1
  • InChiKey: MEZMMRWPFKWMJY-SANMLTNESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
  • (2S)-2-[[[1-cyclohexyl-2-(2-pyridyl)-5-benzimidazolyl]-oxomethyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
  • (2S)-2-[(1-cyclohexyl-2-pyridin-2-yl-benzimidazol-5-yl)carbonylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
  • (2S)-2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propionic acid
  • AIDS115042
  • L-Tryptophan, N-[[1-cyclohexyl-2-(2-pyridinyl)-1H-benzimidazol-5-yl]carbonyl]-5-hydroxy-
  • AIDS-115042

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Hepatitis C virus Hepatitis C virus NS5B RNA-dependent RNA polymerase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani PIF1 helicase-like protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei gambiense DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania mexicana PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma congolense DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania mexicana PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans similar to PIF1 DNA helicase Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania donovani PIF1 helicase-like protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128192 All targets in OG5_128192
Schistosoma japonicum ko:K01529 PIF1 5'-to-3' DNA helicase [EC:3.6.1.-], putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma brucei gambiense DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta Get druggable targets OG5_128192 All targets in OG5_128192
Entamoeba histolytica DNA repair and recombination protein, putative Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans DNA helicase Get druggable targets OG5_128192 All targets in OG5_128192
Echinococcus granulosus ATP dependent DNA helicase PIF1 Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania infantum PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Giardia lamblia Rrm3p helicase Get druggable targets OG5_128192 All targets in OG5_128192
Candida albicans similar to putative DNA helicase involved in repair and recombination of mitochondrial DNA that also plays a role in (nuclear) c Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania braziliensis PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Echinococcus multilocularis ATP dependent DNA helicase PIF1 Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative Get druggable targets OG5_128192 All targets in OG5_128192
Trypanosoma congolense DNA repair and recombination helicase protein PIF6 Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania infantum PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Entamoeba histolytica hypothetical protein, conserved Get druggable targets OG5_128192 All targets in OG5_128192
Leishmania braziliensis PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative Get druggable targets OG5_128192 All targets in OG5_128192
Schistosoma mansoni hypothetical protein Get druggable targets OG5_128192 All targets in OG5_128192
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0415 0.2985 0.2985
Loa Loa (eye worm) cysteine protease 0.0415 0.2985 0.2596
Entamoeba histolytica cysteine proteinase, putative 0.0415 0.2985 1
Plasmodium vivax vivapain-2 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0415 0.2985 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0415 0.2985 0.2985
Echinococcus multilocularis cathepsin b 0.0818 1 1
Giardia lamblia Cathepsin B precursor 0.0323 0.1394 0.5
Leishmania major cathepsin L-like protease 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Trypanosoma cruzi cruzipain precursor, putative 0.0415 0.2985 0.2985
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0415 0.2985 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0415 0.2985 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0415 0.2985 0.2985
Onchocerca volvulus 0.0415 0.2985 1
Onchocerca volvulus Cathepsin L homolog 0.0415 0.2985 1
Entamoeba histolytica cysteine proteinase, putative 0.0273 0.0525 0.1759
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0415 0.2985 1
Loa Loa (eye worm) fibroinase 0.0415 0.2985 0.2596
Brugia malayi Cathepsin L-like precursor 0.0415 0.2985 0.2985
Leishmania major cathepsin L-like protease 0.0415 0.2985 1
Brugia malayi Cathepsin L-like precursor 0.0415 0.2985 0.2985
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Schistosoma mansoni cathepsin F (C01 family) 0.0273 0.0525 0.0525
Onchocerca volvulus 0.0415 0.2985 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0273 0.0525 0.0525
Echinococcus granulosus cathepsin l1 0.0273 0.0525 0.0525
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0415 0.2985 1
Entamoeba histolytica cysteine proteinase, putative 0.0415 0.2985 1
Leishmania major cathepsin L-like protease 0.0415 0.2985 1
Schistosoma mansoni cathepsin F (C01 family) 0.0415 0.2985 0.2985
Trypanosoma cruzi cysteine peptidase, putative 0.0415 0.2985 0.2985
Leishmania major cathepsin L-like protease 0.0415 0.2985 1
Leishmania major cathepsin L-like protease 0.0415 0.2985 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0415 0.2985 1
Loa Loa (eye worm) cathepsin B 0.0323 0.1394 0.0917
Brugia malayi Cathepsin L-like precursor 0.0415 0.2985 0.2985
Trypanosoma cruzi cysteine peptidase, putative 0.0415 0.2985 0.2985
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0415 0.2985 1
Onchocerca volvulus 0.0415 0.2985 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0323 0.1394 0.4669
Onchocerca volvulus 0.0415 0.2985 1
Onchocerca volvulus 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0415 0.2985 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0415 0.2985 0.2596
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0415 0.2985 1
Brugia malayi Papain family cysteine protease containing protein 0.0415 0.2985 0.2985
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0273 0.0525 0.1759
Leishmania major cathepsin L-like protease 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0415 0.2985 1
Brugia malayi cathepsin L-like precursor 0.0273 0.0525 0.0525
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0415 0.2985 1
Trypanosoma cruzi cysteine peptidase, putative 0.0415 0.2985 0.2985
Brugia malayi Cathepsin L-like precursor 0.0415 0.2985 0.2985
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0415 0.2985 1
Toxoplasma gondii cathepsin CPL 0.0415 0.2985 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0415 0.2985 1
Brugia malayi Cathepsin L-like precursor 0.0273 0.0525 0.0525
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Loa Loa (eye worm) hypothetical protein 0.0415 0.2985 0.2596
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0323 0.1394 0.1394
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0415 0.2985 1
Brugia malayi Cathepsin L-like precursor 0.0415 0.2985 0.2985
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0415 0.2985 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0415 0.2985 0.2596
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0818 1 1
Onchocerca volvulus 0.0415 0.2985 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0323 0.1394 0.1394
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0415 0.2985 1
Trypanosoma cruzi cysteine peptidase, putative 0.0415 0.2985 0.2985
Schistosoma mansoni cathepsin F (C01 family) 0.0415 0.2985 0.2985
Giardia lamblia Cathepsin B precursor 0.0323 0.1394 0.5
Leishmania major cathepsin L-like protease 0.0415 0.2985 1
Echinococcus multilocularis cysteine protease 0.0415 0.2985 0.2985
Giardia lamblia Cathepsin B precursor 0.0323 0.1394 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0415 0.2985 1
Onchocerca volvulus Cathepsin L homolog 0.0415 0.2985 1
Brugia malayi Cathepsin L-like precursor 0.0415 0.2985 0.2985
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0415 0.2985 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0415 0.2985 0.2985
Leishmania major cathepsin L-like protease 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0273 0.0525 0.1759
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0415 0.2985 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0818 1 1
Echinococcus granulosus cathepsin b 0.0818 1 1
Loa Loa (eye worm) hypothetical protein 0.0818 1 1
Plasmodium vivax vivapain-2 0.0415 0.2985 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0818 1 1
Onchocerca volvulus 0.0415 0.2985 1
Echinococcus granulosus cathepsin l1 0.0415 0.2985 0.2985
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Onchocerca volvulus Cathepsin F homolog 0.0415 0.2985 1
Brugia malayi Cathepsin L-like precursor 0.0273 0.0525 0.0525
Loa Loa (eye worm) ctsf protein 0.0415 0.2985 0.2596
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0818 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0323 0.1394 0.4669
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0415 0.2985 0.2985
Brugia malayi Cathepsin L-like cysteine proteinase 0.0273 0.0525 0.0525
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Leishmania major cysteine peptidase A (CPA) 0.0415 0.2985 1
Echinococcus multilocularis cysteine protease 0.0415 0.2985 0.2985
Entamoeba histolytica cysteine protease, putative 0.0415 0.2985 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0415 0.2985 0.2985
Echinococcus multilocularis cathepsin b 0.0818 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0415 0.2985 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0415 0.2985 1
Echinococcus granulosus cathepsin b 0.0818 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0415 0.2985 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0818 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 uM Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity. ChEMBL. 15013003
IC50 (binding) = 0.14 uM Concentration required for inhibiting hepatitis C virus NS5B RNA polymerase activity. ChEMBL. 15013003

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.