Detailed information for compound 1781113

Basic information

Technical information
  • TDR Targets ID: 1781113
  • Name: 2-[(E)-2-phenylethenyl]phenol
  • MW: 196.244 | Formula: C14H12O
  • H donors: 1 H acceptors: 1 LogP: 3.84 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccccc1/C=C/c1ccccc1
  • InChi: 1S/C14H12O/c15-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-11,15H/b11-10+
  • InChiKey: AYPZAZPOYROADP-ZHACJKMWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-phenylethenyl)phenol
  • 2-(2-phenylvinyl)phenol
  • 2-[(E)-2-phenylvinyl]phenol
  • 18493-15-7
  • 11R-0052
  • ZINC02530754

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 Starlite/ChEMBL References
Homo sapiens transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04984 transient receptor potential cation channel, subfamily A, member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus granulosus transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus multilocularis transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma mansoni transient receptor potential cation channel subfamily A member Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus granulosus ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus multilocularis ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409
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
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1214 0.9828 0.9828
Plasmodium vivax phosphoglucomutase-2, putative 0.0021 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0729 0.5831 1
Echinococcus granulosus transient receptor potential cation channel 0.0196 0.1442 0.1442
Treponema pallidum phosphoglyceromutase 0.0021 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0021 0 0.5
Mycobacterium leprae probable isochorismate synthase EntC 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0708 0.566 0.566
Mycobacterium leprae conserved hypothetical protein 0.0021 0 0.5
Echinococcus multilocularis ankyrin repeat protein 0.0192 0.141 0.141
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0527 0.4169 0.4169
Mycobacterium leprae conserved hypothetical protein 0.0021 0 0.5
Mycobacterium tuberculosis Glucosyl-3-phosphoglycerate phosphatase GpgP 0.0021 0 0.5
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0192 0.141 0.141
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1235 1 1
Toxoplasma gondii phosphoglycerate mutase 0.0021 0 0.5
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1235 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0527 0.4169 0.4169
Mycobacterium tuberculosis PE-PGRS family protein PE_PGRS11 0.0021 0 0.5
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0021 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1235 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1235 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1235 1 1
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0021 0 0.5
Brugia malayi UBASH3A protein homolog 0.0021 0 0.5
Mycobacterium tuberculosis Possible hydrolase MutT1 0.0021 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0527 0.4169 0.4169
Mycobacterium ulcerans hypothetical protein 0.0729 0.5831 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1214 0.9828 0.9828
Brugia malayi phosphoglycerate mutase family protein 0.0021 0 0.5
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0021 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0021 0 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein LpqD 0.0021 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0196 0.1444 0.1444
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1214 0.9828 0.9828
Mycobacterium tuberculosis Possible phosphoglycerate mutase Gpm2 (phosphoglyceromutase) (PGAM) (BPG-dependent PGAM) 0.0021 0 0.5
Plasmodium falciparum phosphoglycerate mutase, putative 0.0021 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0021 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0021 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0021 0 0.5
Schistosoma mansoni 6-phosphofructokinase 0.1235 1 1
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0021 0 0.5
Echinococcus granulosus ankyrin repeat protein 0.0192 0.141 0.141
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0729 0.5831 1
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0021 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0021 0 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0021 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0021 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0021 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0021 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0527 0.4169 0.4169
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1235 1 1
Giardia lamblia Hypothetical protein 0.0729 0.5831 0.5
Toxoplasma gondii phosphoglycerate mutase family protein 0.0021 0 0.5
Onchocerca volvulus 0.1235 1 1
Loa Loa (eye worm) hypothetical protein 0.1214 0.9828 0.9828
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0 0.5
Plasmodium falciparum phosphoglucomutase-2 0.0021 0 0.5
Giardia lamblia Hypothetical protein 0.0729 0.5831 0.5
Brugia malayi phosphoglycerate mutase family protein 0.0021 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0021 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1214 0.9828 0.9828
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0021 0 0.5
Mycobacterium tuberculosis Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0021 0 0.5
Mycobacterium leprae Possible phosphoglycerate mutase 0.0021 0 0.5
Plasmodium vivax phosphoglycerate mutase, putative 0.0021 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0021 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.58 uM Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level ChEMBL. 26750258
Efficacy (binding) < 10 % Agonist activity at human TRPV1 expressed in HEK293 cells assessed as induction of intracellular calcium level relative to allyl isothiocyanate ChEMBL. 26750258
Efficacy (binding) = 88.4 % Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level relative to allyl isothiocyanate ChEMBL. 26750258
IC50 (binding) = 2.2 uM Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level ChEMBL. 26750258
IC50 (binding) > 10 uM Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level ChEMBL. 26750258
Inhibition (functional) = 41 % Inhibition of VEGF protein production in human HT-29 cells at 10 ug/mL after 72 hrs by ELISA relative to control ChEMBL. 23623255

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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