Detailed information for compound 1800667

Basic information

Technical information
  • TDR Targets ID: 1800667
  • Name: 2-Phenylethyl benzoate
  • MW: 226.27 | Formula: C15H14O2
  • H donors: 0 H acceptors: 1 LogP: 3.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)OCCc1ccccc1
  • InChi: 1S/C15H14O2/c16-15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
  • InChiKey: OSORMYZMWHVFOZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzoic acid 2-phenylethyl ester
  • 94-47-3
  • .beta.-Phenethyl benzoate
  • .beta.-Phenylethyl benzoate
  • Benzoic acid, 2-phenylethyl ester
  • Benzoic acid, phenethyl ester
  • Benzylcarbinyl benzoate
  • NSC24096
  • Phenethyl alcohol, benzoate
  • Phenethyl benzoate
  • Phenethylbenzoate
  • Phenylethyl benzoate
  • WLN: RVO2R
  • W286001_ALDRICH
  • 2-Fenylethylester kyseliny benzoove [Czech]
  • 4-09-00-00308 (Beilstein Handbook Reference)
  • AI3-01813
  • BRN 2052132
  • Benzyl carbinyl benzoate
  • EINECS 202-336-5
  • FEMA No. 2860
  • NSC 24096
  • MEGxp0_000422
  • ST5410134

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
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
Loa Loa (eye worm) hypothetical protein 0.0099 0.258 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0844 0.0844
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0844 0.3272
Loa Loa (eye worm) hypothetical protein 0.0048 0.0961 0.3724
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0844 0.3163
Toxoplasma gondii exonuclease III APE 0.0018 0 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Brugia malayi hypothetical protein 0.008 0.1969 0.7378
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0844 0.0844
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Echinococcus granulosus jun protein 0.0101 0.2669 0.2669
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0844 0.4101
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0 0.5
Onchocerca volvulus 0.008 0.1969 1
Echinococcus multilocularis tumor protein p63 0.033 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0844 0.4101
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0844 0.4101
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 0.2669 0.2669
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 0.2669 0.2669
Echinococcus multilocularis jun protein 0.0101 0.2669 0.2669
Brugia malayi bZIP transcription factor family protein 0.0101 0.2669 1
Schistosoma mansoni hypothetical protein 0.0082 0.2059 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0844 0.0844
Schistosoma mansoni jun-related protein 0.0082 0.2059 1
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0961 0.4666
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0844 0.0844

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.8022 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 27.306 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway using the MDA cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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