Detailed information for compound 414815

Basic information

Technical information
  • TDR Targets ID: 414815
  • Name: 2-[(4-chlorobenzoyl)amino]-3-(6-phenylmethoxy -1H-indol-3-yl)propanoic acid
  • MW: 448.898 | Formula: C25H21ClN2O4
  • H donors: 3 H acceptors: 3 LogP: 5 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(Cc1c[nH]c2c1ccc(c2)OCc1ccccc1)NC(=O)c1ccc(cc1)Cl
  • InChi: 1S/C25H21ClN2O4/c26-19-8-6-17(7-9-19)24(29)28-23(25(30)31)12-18-14-27-22-13-20(10-11-21(18)22)32-15-16-4-2-1-3-5-16/h1-11,13-14,23,27H,12,15H2,(H,28,29)(H,30,31)
  • InChiKey: XKLQDWYXBTYWLA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(6-benzyloxy-1H-indol-3-yl)-2-[(4-chlorobenzoyl)amino]propanoic acid
  • 3-(6-benzyloxy-1H-indol-3-yl)-2-[[(4-chlorophenyl)-oxomethyl]amino]propanoic acid
  • 2-[(4-chlorophenyl)carbonylamino]-3-(6-phenylmethoxy-1H-indol-3-yl)propanoic acid
  • 3-(6-benzoxy-1H-indol-3-yl)-2-[(4-chlorobenzoyl)amino]propionic acid
  • 2-[(4-chlorobenzoyl)amino]-3-[6-(phenylmethoxy)-1H-indol-3-yl]propanoic acid
  • 2-[[(4-chlorophenyl)-oxomethyl]amino]-3-[6-(phenylmethoxy)-1H-indol-3-yl]propanoic acid
  • 3-[6-(benzyloxy)-1H-indol-3-yl]-2-[(4-chlorobenzoyl)amino]propionic acid
  • 2-[(4-chlorophenyl)carbonylamino]-3-[6-(phenylmethoxy)-1H-indol-3-yl]propanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL 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 ecdysone induced protein 78C peroxisome proliferator-activated receptor gamma 477 aa 447 aa 28.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Dipeptidase C homolog 0.0038 0.0969 0.0969
Mycobacterium ulcerans dipeptidase 0.0038 0.0969 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0304 1 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0304 1 1
Brugia malayi metallopeptidase family M24 containing protein 0.0038 0.0969 0.0969
Brugia malayi Methionine aminopeptidase protein type I 0.0038 0.0969 0.0969
Brugia malayi metallopeptidase family M24 containing protein 0.0038 0.0969 0.0969
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0038 0.0969 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0038 0.0969 0.5
Mycobacterium ulcerans aminopeptidase 0.0038 0.0969 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0304 1 1
Schistosoma mansoni peptidase 0.0038 0.0969 0.0969
Treponema pallidum methionine aminopeptidase (map) 0.0038 0.0969 0.5
Echinococcus granulosus methionine aminopeptidase type I 0.0038 0.0969 0.0969
Echinococcus multilocularis FACT complex subunit SPT16 0.0038 0.0969 0.0969
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0038 0.0969 0.0969
Loa Loa (eye worm) metallopeptidase family M24 containing protein 0.0038 0.0969 0.0969
Echinococcus multilocularis Proliferation associated protein 2G4 0.0038 0.0969 0.0969
Onchocerca volvulus FACT complex subunit SPT16 homolog 0.0038 0.0969 0.0969
Loa Loa (eye worm) hypothetical protein 0.0038 0.0969 0.0969
Leishmania major methionine aminopeptidase 2, putative 0.0304 1 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.0304 1 1
Echinococcus multilocularis xaa Pro dipeptidase 0.0038 0.0969 0.0969
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0038 0.0969 0.5
Echinococcus granulosus xaa Pro dipeptidase 0.0038 0.0969 0.0969
Echinococcus granulosus FACT complex subunit SPT16 0.0038 0.0969 0.0969
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0038 0.0969 0.0969
Echinococcus granulosus xaa pro aminopeptidase 0.0038 0.0969 0.0969
Echinococcus multilocularis xaa Pro dipeptidase 0.0038 0.0969 0.0969
Chlamydia trachomatis methionine aminopeptidase 0.0038 0.0969 0.5
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0304 1 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0038 0.0969 0.0969
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0038 0.0969 0.5
Mycobacterium tuberculosis Probable cytoplasmic peptidase PepQ 0.0038 0.0969 0.5
Giardia lamblia Methionine aminopeptidase 0.0304 1 1
Schistosoma mansoni proliferation-associated protein 2G4 38kDa (M24 family) 0.0038 0.0969 0.0969
Loa Loa (eye worm) methionine aminopeptidase type I 0.0038 0.0969 0.0969
Wolbachia endosymbiont of Brugia malayi Xaa-Pro aminopeptidase 0.0038 0.0969 0.5
Brugia malayi metallopeptidase family M24 containing protein 0.0038 0.0969 0.0969
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0038 0.0969 0.5
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0304 1 1
Plasmodium falciparum methionine aminopeptidase 2 0.0304 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0969 0.0969
Mycobacterium ulcerans methionine aminopeptidase 0.0038 0.0969 0.5
Echinococcus granulosus Xaa Pro aminopeptidase 3 0.0038 0.0969 0.0969
Chlamydia trachomatis aminopeptidase P 0.0038 0.0969 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0304 1 1
Echinococcus multilocularis xaa pro aminopeptidase 0.0038 0.0969 0.0969
Entamoeba histolytica methionine aminopeptidase, putative 0.0304 1 1
Onchocerca volvulus 0.0038 0.0969 0.0969
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0038 0.0969 0.0969
Mycobacterium tuberculosis Dipeptidase PepE 0.0038 0.0969 0.5
Schistosoma mansoni chromatin-specific transcription elongation factor 140 kDa subunit (M24 family) 0.0038 0.0969 0.0969
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0304 1 1
Echinococcus granulosus xaa Pro dipeptidase 0.0038 0.0969 0.0969
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0038 0.0969 0.0969
Treponema pallidum aminopeptidase P 0.0038 0.0969 0.5
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0038 0.0969 0.0969
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0038 0.0969 0.5
Echinococcus multilocularis methionyl aminopeptidase 2 0.0304 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0304 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0038 0.0969 0.0969
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0304 1 1
Echinococcus granulosus methionyl aminopeptidase 2 0.0304 1 1
Echinococcus multilocularis methionine aminopeptidase, type I 0.0038 0.0969 0.0969
Schistosoma mansoni Xaa-Pro dipeptidase (M24 family) 0.0038 0.0969 0.0969
Loa Loa (eye worm) hypothetical protein 0.0038 0.0969 0.0969
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0038 0.0969 0.5
Echinococcus granulosus Proliferation associated protein 2G4 0.0038 0.0969 0.0969
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0304 1 1
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0038 0.0969 0.0969
Echinococcus multilocularis Xaa Pro aminopeptidase 3 0.0038 0.0969 0.0969
Loa Loa (eye worm) DNA-binding protein 0.0038 0.0969 0.0969
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0304 1 1
Mycobacterium ulcerans dipeptidase PepE 0.0038 0.0969 0.5
Plasmodium vivax methionine aminopeptidase 2, putative 0.0304 1 1
Brugia malayi DNA-binding protein, 42 kDa containing protein 0.0038 0.0969 0.0969
Mycobacterium leprae Probable cytoplasmic peptidase PepQ 0.0038 0.0969 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 6.86 umol/L Binding affinity to human PPARgamma ChEMBL. 17010604
Kd (binding) = 6.86 umol/L Binding affinity to human PPARgamma ChEMBL. 17010604
Response unit (binding) = 734.2 umol/L Binding affinity to human PPARgamma ChEMBL. 17010604
Response unit (binding) = 734.2 umol/L Binding affinity to human PPARgamma ChEMBL. 17010604

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.

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