Detailed information for compound 254742

Basic information

Technical information
  • TDR Targets ID: 254742
  • Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4 -phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid
  • MW: 545.628 | Formula: C34H31N3O4
  • H donors: 2 H acceptors: 4 LogP: 7.1 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCc1nc(cn1C)c1ccccc1
  • InChi: 1S/C34H31N3O4/c1-37-23-31(25-10-4-2-5-11-25)36-32(37)20-21-41-27-18-16-24(17-19-27)22-30(34(39)40)35-29-15-9-8-14-28(29)33(38)26-12-6-3-7-13-26/h2-19,23,30,35H,20-22H2,1H3,(H,39,40)/t30-/m0/s1
  • InChiKey: SPHKLMUBLYSWHJ-PMERELPUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethoxy]phenyl]propanoic acid
  • (2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenyl-2-imidazolyl)ethoxy]phenyl]propanoic acid
  • (2S)-3-[4-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid
  • (2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethoxy]phenyl]propionic acid
  • (2S)-2-[[2-(benzoyl)phenyl]amino]-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid
  • (2S)-2-[[2-(benzoyl)phenyl]amino]-3-[4-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethoxy]phenyl]propanoic acid
  • (2S)-3-[4-[2-(1-methyl-4-phenyl-2-imidazolyl)ethoxy]phenyl]-2-[[2-(oxo-phenylmethyl)phenyl]amino]propanoic acid
  • (2S)-2-[[2-(benzoyl)phenyl]amino]-3-[4-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethoxy]phenyl]propionic acid
  • (2S)-3-[4-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethoxy]phenyl]-2-[(2-phenylcarbonylphenyl)amino]propanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peroxisome proliferator-activated receptor gamma Starlite/ChEMBL References
Homo sapiens peroxisome proliferator-activated receptor alpha Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR008946,Nuclear receptor, ligand-binding,domain-containing Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma japonicum ko:K08701 nuclear receptor, subfamily 1, invertebrate, putative Get druggable targets OG5_137778 All targets in OG5_137778
Schistosoma mansoni nuclear hormone receptor superfamily protein-related Get druggable targets OG5_137778 All targets in OG5_137778
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 %
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor alpha 468 aa 397 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0116 0.0941 0.1125
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0344 0.7591 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0344 0.7591 0.908
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0142 0.1701 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0173 0.259 0.3098
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0344 0.7591 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0142 0.1701 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0142 0.1701 0.5
Toxoplasma gondii fructose-bisphospatase II 0.0344 0.7591 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0116 0.0941 0.1125
Chlamydia trachomatis glutamine binding protein 0.0142 0.1701 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0371 0.836 1
Echinococcus granulosus nmda type glutamate receptor 0.0201 0.342 0.4091
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0344 0.7591 0.908
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0344 0.7591 0.7341
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0344 0.7591 1
Leishmania major 0.0344 0.7591 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0142 0.1701 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0198 0.3321 0.3972
Schistosoma mansoni glutamate receptor NMDA 0.0257 0.504 0.4524
Echinococcus multilocularis nmda type glutamate receptor 0.0201 0.342 0.4091
Echinococcus granulosus glutamate receptor NMDA 0.0173 0.259 0.3098
Echinococcus multilocularis nmda type glutamate receptor 0.0371 0.836 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0344 0.7591 0.5
Brugia malayi fructose-1,6-bisphosphatase 0.0344 0.7591 0.5
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0142 0.1701 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -8.19 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
EC50 (functional) = -8.03 Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
EC50 (functional) < -5 In vitro transactivation of Peroxisome proliferator activated receptor alpha. ChEMBL. 9836621
Ki (binding) = -9.16 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
Ki (binding) = -6.86 Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha ChEMBL. 9836621
Log EC50 (functional) < 5 In vitro transactivation of Peroxisome proliferator activated receptor alpha. ChEMBL. 9836621
Log EC50 (functional) = 8.03 Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
Log EC50 (functional) = 8.19 Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
Log Ki (binding) = 6.86 Tested in vitro for inhibiting the 50% binding of Peroxisome proliferator activated receptor alpha ChEMBL. 9836621
Log Ki (binding) = 9.16 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
S (ADMET) < 0.001 mg ml-1 The solubility of the compound determined by equilibrating an excess of solid material in 500 microL of simulated gastric fluid ChEMBL. 9836621
S (ADMET) = 0.004 mg ml-1 The solubility of the compound determined by equilibrating an excess of solid material in 500 microL of pH 7.4 phosphate buffer ChEMBL. 9836621

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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