Detailed information for compound 253992

Basic information

Technical information
  • TDR Targets ID: 253992
  • Name: (2S)-2-(2-benzoylanilino)-3-[4-(1,2,3,4-tetra hydronaphthalen-2-ylmethoxy)phenyl]propanoic acid
  • MW: 505.604 | Formula: C33H31NO4
  • H donors: 2 H acceptors: 3 LogP: 7.96 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCC1CCc2c(C1)cccc2
  • InChi: 1S/C33H31NO4/c35-32(26-9-2-1-3-10-26)29-12-6-7-13-30(29)34-31(33(36)37)21-23-15-18-28(19-16-23)38-22-24-14-17-25-8-4-5-11-27(25)20-24/h1-13,15-16,18-19,24,31,34H,14,17,20-22H2,(H,36,37)/t24?,31-/m0/s1
  • InChiKey: RQJKEXFQOGHGHU-KEASEGHRSA-N  

Network

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Synonyms

  • (2S)-2-(2-benzoylanilino)-3-[4-(tetralin-2-ylmethoxy)phenyl]propanoic acid
  • (2S)-2-(2-benzoylanilino)-3-[4-(2-tetralinylmethoxy)phenyl]propanoic acid
  • (2S)-2-[[2-(phenylcarbonyl)phenyl]amino]-3-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]propanoic acid
  • (2S)-2-(2-benzoylanilino)-3-[4-(tetralin-2-ylmethoxy)phenyl]propionic acid
  • (2S)-2-[[2-(benzoyl)phenyl]amino]-3-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]propanoic acid
  • (2S)-2-[[2-(benzoyl)phenyl]amino]-3-[4-(tetralin-2-ylmethoxy)phenyl]propanoic acid
  • (2S)-2-[[2-(oxo-phenylmethyl)phenyl]amino]-3-[4-(2-tetralinylmethoxy)phenyl]propanoic acid
  • (2S)-2-[[2-(benzoyl)phenyl]amino]-3-[4-(tetralin-2-ylmethoxy)phenyl]propionic acid
  • (2S)-2-[(2-phenylcarbonylphenyl)amino]-3-[4-(1,2,3,4-tetrahydronaphthalen-2-ylmethoxy)phenyl]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
Loa Loa (eye worm) notch protein 0.0236 0.2789 0.2789
Giardia lamblia High cysteine protein 0.0236 0.2789 0.5
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Schistosoma mansoni hypothetical protein 0.0236 0.2789 0.2789
Schistosoma mansoni hypothetical protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Onchocerca volvulus Putative cubilin 0.0236 0.2789 0.2789
Echinococcus granulosus notch 0.0236 0.2789 0.2789
Schistosoma mansoni hypothetical protein 0.0236 0.2789 0.2789
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0236 0.2789 0.2789
Echinococcus multilocularis neural cadherin 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Brugia malayi EGF-like domain containing protein 0.0236 0.2789 0.2789
Schistosoma mansoni notch 0.0236 0.2789 0.2789
Brugia malayi EGF-like domain containing protein 0.0236 0.2789 0.2789
Brugia malayi Peroxidasin 0.0823 1 1
Brugia malayi notch-like transmembrane receptor 0.0236 0.2789 0.2789
Echinococcus multilocularis neurogenic locus protein delta 0.0236 0.2789 0.2789
Onchocerca volvulus 0.0236 0.2789 0.2789
Echinococcus granulosus protein jagged 1 0.0236 0.2789 0.2789
Brugia malayi Cadherin domain containing protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) animal heme peroxidase 0.0823 1 1
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Echinococcus multilocularis fibropellin Ia 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Echinococcus multilocularis fat cadherin tumor suppressor 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Echinococcus multilocularis protein jagged 2 0.0236 0.2789 0.2789
Echinococcus multilocularis neurogenic locus protein delta 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Onchocerca volvulus Peroxidasin homolog 0.0823 1 1
Echinococcus multilocularis slit 2 protein 0.0236 0.2789 0.2789
Brugia malayi Animal haem peroxidase family protein 0.0823 1 1
Echinococcus multilocularis protein jagged 1 0.0236 0.2789 0.2789
Schistosoma mansoni hypothetical protein 0.0236 0.2789 0.2789
Onchocerca volvulus Peroxidase homolog 0.0823 1 1
Brugia malayi Blistered cuticle protein 3 0.0823 1 1
Brugia malayi Animal haem peroxidase family protein 0.0823 1 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Echinococcus granulosus neurogenic locus protein delta 0.0236 0.2789 0.2789
Schistosoma mansoni notch 0.0236 0.2789 0.2789
Echinococcus granulosus slit 2 protein 0.0236 0.2789 0.2789
Echinococcus multilocularis peroxidasin 0.0823 1 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Brugia malayi Animal haem peroxidase family protein 0.0823 1 1
Brugia malayi Cadherin domain containing protein 0.0236 0.2789 0.2789
Echinococcus multilocularis neurogenic locus notch protein 0.0236 0.2789 0.2789
Brugia malayi Calcium binding EGF domain containing protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) animal heme peroxidase 0.0823 1 1
Toxoplasma gondii EGF family domain-containing protein 0.0236 0.2789 0.5
Brugia malayi Muscle positioning protein 4 0.0236 0.2789 0.2789
Echinococcus multilocularis neurogenic locus notch protein 4 0.0236 0.2789 0.2789
Echinococcus granulosus delta-like protein 1 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Onchocerca volvulus 0.0823 1 1
Brugia malayi EGF-like domain containing protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Echinococcus granulosus protein jagged 2 0.0236 0.2789 0.2789
Echinococcus granulosus neurogenic locus notch protein 0.0236 0.2789 0.2789
Echinococcus granulosus fibropellin Ia 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Onchocerca volvulus 0.0823 1 1
Echinococcus granulosus protein jagged 1 0.0236 0.2789 0.2789
Brugia malayi EGF-like domain containing protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) animal heme peroxidase 0.0823 1 1
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0236 0.2789 0.2789
Onchocerca volvulus 0.0236 0.2789 0.2789
Loa Loa (eye worm) blistered cuticle protein 3 0.0823 1 1
Onchocerca volvulus 0.0236 0.2789 0.2789
Brugia malayi Calcium binding EGF domain containing protein 0.0236 0.2789 0.2789
Onchocerca volvulus Peroxidasin homolog 0.0823 1 1
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Schistosoma mansoni notch 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Onchocerca volvulus Peroxidase homolog 0.0823 1 1
Echinococcus granulosus neural cadherin 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Brugia malayi GCC2 and GCC3 family protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) Notch2 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Schistosoma mansoni hypothetical protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) animal heme peroxidase 0.0823 1 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Onchocerca volvulus Dual oxidase homolog 0.0823 1 1
Echinococcus granulosus peroxidasin 0.0823 1 1
Onchocerca volvulus 0.0236 0.2789 0.2789
Echinococcus multilocularis notch 0.0236 0.2789 0.2789
Echinococcus granulosus neurogenic locus notch protein 0.0236 0.2789 0.2789
Echinococcus multilocularis protein jagged 1 0.0236 0.2789 0.2789
Echinococcus granulosus neurogenic locus notch protein 4 0.0236 0.2789 0.2789
Brugia malayi Calcium binding EGF domain containing protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Schistosoma mansoni cell polarity protein 0.0236 0.2789 0.2789
Schistosoma mansoni laminin gamma-3 chain 0.0236 0.2789 0.2789
Onchocerca volvulus 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0823 1 1
Schistosoma mansoni notch 0.0236 0.2789 0.2789
Brugia malayi EGF-like domain containing protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Onchocerca volvulus 0.0823 1 1
Brugia malayi EGF-like domain containing protein 0.0236 0.2789 0.2789
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0236 0.2789 0.2789
Schistosoma mansoni notch 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Brugia malayi Animal haem peroxidase family protein 0.0823 1 1
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Schistosoma mansoni peroxidasin 0.0823 1 1
Brugia malayi Animal haem peroxidase family protein 0.0823 1 1
Schistosoma mansoni notch 0.0236 0.2789 0.2789
Schistosoma mansoni septate junction protein 0.0236 0.2789 0.2789
Onchocerca volvulus Slit protein homolog 0.0236 0.2789 0.2789
Echinococcus granulosus protein jagged 2 0.0236 0.2789 0.2789
Onchocerca volvulus Neurogenic locus notch homolog 0.0236 0.2789 0.2789
Schistosoma mansoni hypothetical protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Schistosoma mansoni slit 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Brugia malayi Delta serrate ligand family protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0823 1 1
Schistosoma mansoni hypothetical protein 0.0236 0.2789 0.2789
Brugia malayi EGF-like domain containing protein 0.0236 0.2789 0.2789
Echinococcus multilocularis neurogenic locus notch protein 0.0236 0.2789 0.2789
Loa Loa (eye worm) hypothetical protein 0.0236 0.2789 0.2789
Schistosoma mansoni peroxidasin 0.0823 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -6.84 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma ChEMBL. 9836621
Log Ki (binding) = 6.84 Inhibition by 50% of in vitro binding to Peroxisome proliferator activated receptor gamma 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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