Detailed information for compound 326734

Basic information

Technical information
  • TDR Targets ID: 326734
  • Name: [3-hydroxy-5-[(E)-2-phenylethenyl]phenyl] 2-e thylhexanoate
  • MW: 338.44 | Formula: C22H26O3
  • H donors: 1 H acceptors: 2 LogP: 6.43 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(C(=O)Oc1cc(/C=C/c2ccccc2)cc(c1)O)CC
  • InChi: 1S/C22H26O3/c1-3-5-11-19(4-2)22(24)25-21-15-18(14-20(23)16-21)13-12-17-9-7-6-8-10-17/h6-10,12-16,19,23H,3-5,11H2,1-2H3/b13-12+
  • InChiKey: UJLAVPXDPAKYLQ-OUKQBFOZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-hydroxy-5-[(E)-styryl]phenyl] 2-ethylhexanoate
  • 2-ethylhexanoic acid [3-hydroxy-5-[(E)-styryl]phenyl] ester
  • [3-hydroxy-5-[(E)-2-phenylvinyl]phenyl] 2-ethylhexanoate
  • 2-ethylhexanoic acid [3-hydroxy-5-[(E)-2-phenylvinyl]phenyl] ester

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni smad1 5 8 and 0.0019 0.0003 0.0006
Loa Loa (eye worm) MH2 domain-containing protein 0.0019 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0036 0.0248 0.042
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0442 0.5901 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.0834 0.0834
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.0834 0.0834
Brugia malayi vesicular acetylcholine transporter unc-17 0.0442 0.5901 0.5901
Echinococcus multilocularis smad 0.0019 0.0003 0.0006
Schistosoma mansoni hypothetical protein 0.0036 0.0248 0.042
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0736 1 1
Schistosoma mansoni hypothetical protein 0.0078 0.0834 0.1413
Loa Loa (eye worm) Smad1 0.0019 0.0003 0.0003
Brugia malayi MH1 domain containing protein 0.0019 0.0003 0.0003
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.0248 0.042
Schistosoma mansoni Smad4 0.0019 0.0003 0.0006
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0736 1 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0115 0.1339 0.1339
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0115 0.1339 0.1339
Echinococcus granulosus GPCR family 2 0.0036 0.0248 0.042
Brugia malayi MH2 domain containing protein 0.0274 0.3566 0.3566
Brugia malayi MH2 domain containing protein 0.0019 0.0003 0.0003
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0248 0.0248
Echinococcus multilocularis vesicular acetylcholine transporter 0.0442 0.5901 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0736 1 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0019 0.0003 0.0006
Leishmania major C-8 sterol isomerase-like protein 0.0736 1 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0442 0.5901 1
Schistosoma mansoni smad1 5 8 and 0.0019 0.0003 0.0006
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0248 0.0248
Schistosoma mansoni smad1 5 8 and 0.0019 0.0003 0.0006
Schistosoma mansoni vesicular acetylcholine transporter 0.0442 0.5901 1
Schistosoma mansoni hypothetical protein 0.0036 0.0248 0.042
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.0248 0.042
Echinococcus multilocularis GPCR, family 2 0.0036 0.0248 0.042
Brugia malayi MH2 domain containing protein 0.0019 0.0003 0.0003
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0442 0.5901 0.5901
Brugia malayi Calcitonin receptor-like protein seb-1 0.0115 0.1339 0.1339
Echinococcus multilocularis mothers against decapentaplegic 5 0.0019 0.0003 0.0006
Loa Loa (eye worm) MH2 domain-containing protein 0.0274 0.3566 0.3566
Echinococcus granulosus TGF beta signal transducer SmadC 0.0019 0.0003 0.0006
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0019 0.0003 0.0006
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.0248 0.042
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.0248 0.042
Schistosoma mansoni hypothetical protein 0.0036 0.0248 0.042
Echinococcus granulosus Smad4 0.0019 0.0003 0.0006
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0248 0.0248
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0115 0.1339 0.1339
Loa Loa (eye worm) MH1 domain-containing protein 0.0019 0.0003 0.0003
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0274 0.3566 0.3566
Brugia malayi Smad1 0.0019 0.0003 0.0003
Brugia malayi MH1 domain containing protein 0.0019 0.0003 0.0003
Schistosoma mansoni smad 0.0019 0.0003 0.0006
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0248 0.0248
Echinococcus multilocularis Smad4 0.0019 0.0003 0.0006
Echinococcus granulosus smad 0.0019 0.0003 0.0006
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0019 0.0003 0.0006
Loa Loa (eye worm) hypothetical protein 0.0376 0.4985 0.4985

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.7 uM inhibitory concentration of the compound against PGE-2 production in LPS-stimulated RAW264.7 cells ChEMBL. 15501064
IC50 (functional) = 1.7 uM inhibitory concentration of the compound against PGE-2 production in LPS-stimulated RAW264.7 cells ChEMBL. 15501064

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 15501064

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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