Detailed information for compound 166276

Basic information

Technical information
  • TDR Targets ID: 166276
  • Name: 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-(trifluor omethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]phen yl]ethenyl]benzoic acid
  • MW: 543.918 | Formula: C28H21ClF3NO5
  • H donors: 1 H acceptors: 3 LogP: 7.93 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1onc(c1COc1ccc(c(c1)Cl)/C=C/c1cccc(c1)C(=O)O)c1ccccc1OC(F)(F)F
  • InChi: 1S/C28H21ClF3NO5/c1-2-24-22(26(33-38-24)21-8-3-4-9-25(21)37-28(30,31)32)16-36-20-13-12-18(23(29)15-20)11-10-17-6-5-7-19(14-17)27(34)35/h3-15H,2,16H2,1H3,(H,34,35)/b11-10+
  • InChiKey: IHBKBMMZMOKQEI-ZHACJKMWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-(trifluoromethoxy)phenyl]isoxazol-4-yl]methoxy]phenyl]vinyl]benzoic acid
  • 3-[(E)-2-[2-chloro-4-[[5-ethyl-3-[2-(trifluoromethoxy)phenyl]-4-isoxazolyl]methoxy]phenyl]vinyl]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 4 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 nuclear receptor subfamily 1, group H, member 4 476 aa 402 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable aminotransferase 0.0327 1 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0046 0.1089 0.5
Plasmodium falciparum ornithine aminotransferase 0.0046 0.1089 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Echinococcus granulosus ornithine aminotransferase 0.0046 0.1089 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0046 0.1089 1
Echinococcus multilocularis ornithine aminotransferase 0.0046 0.1089 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0 0.5
Onchocerca volvulus 0.0012 0 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0327 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0327 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0327 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Echinococcus multilocularis Aminotransferase class III 0.0046 0.1089 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0 0.5
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0046 0.1089 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0046 0.1089 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0327 1 1
Echinococcus granulosus Aminotransferase class III 0.0046 0.1089 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 0 0.5
Plasmodium vivax ornithine aminotransferase, putative 0.0046 0.1089 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0046 0.1089 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0046 0.1089 1
Loa Loa (eye worm) hypothetical protein 0.0012 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 48 nM Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay ChEMBL. 10956205
EC50 (binding) = 48 nM Ligand dependent recruitment of SRC1(676-700) peptide to human Farnesoid X-activated receptor by fluorescence resonance energy transfer assay ChEMBL. 10956205
RE (binding) = 1.6 Farnesoid X-activated receptor activity compared to 50 uM chenodeoxycholic acid (CDCA) ChEMBL. 10956205
RE (binding) = 1.6 Farnesoid X-activated receptor activity compared to 50 uM chenodeoxycholic acid (CDCA) ChEMBL. 10956205

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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