Detailed information for compound 583221

Basic information

Technical information
  • TDR Targets ID: 583221
  • Name: (E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-e noic acid hydrochloride
  • MW: 264.708 | Formula: C13H13ClN2O2
  • H donors: 1 H acceptors: 3 LogP: 2.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C/c1ccc(cc1)Cn1ccnc1.Cl
  • InChi: 1S/C13H12N2O2.ClH/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15;/h1-8,10H,9H2,(H,16,17);1H/b6-5+;
  • InChiKey: CWKFWBJJNNPGAM-IPZCTEOASA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-3-[4-(1-imidazolylmethyl)phenyl]-2-propenoic acid hydrochloride
  • (E)-3-[4-(imidazol-1-ylmethyl)phenyl]acrylic acid hydrochloride
  • ozagrel
  • (E)-3-[4-(1-imidazolylmethyl)phenyl]prop-2-enoic acid hydrochloride
  • 78712-43-3
  • C13144
  • O1385_SIGMA
  • (E)-3-[4-(Imidazol-1-ylmethyl)phenyl]propenoic acid hydrochloride hydrate
  • (E)-3-(4-(1H-Imidazol-1-ylmethyl)phenyl)-2-propenoic acid hydrochloride
  • 2-Propenoic acid, 3-(4-(1H-imidazol-1-ylmethyl)phenyl)-, monohydrochloride, (E)-
  • OKY 046 hydrochloride
  • OKY-046 hydrochloride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens thromboxane A synthase 1 (platelet) 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni patched 1 0.0708 0.4053 0.4053
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0708 0.4053 0.4053
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1721 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0708 0.4053 0.8747
Echinococcus multilocularis geminin 0.0205 0.1093 0.1093
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0807 0.4634 1
Schistosoma mansoni hypothetical protein 0.0205 0.1093 0.1093
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0 0.5
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.1721 1 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0708 0.4053 0.4053
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.1721 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0807 0.4634 1
Loa Loa (eye worm) hypothetical protein 0.1721 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0292 0.0292
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.1721 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1093 0.1093
Echinococcus multilocularis protein patched 0.0708 0.4053 0.4053
Echinococcus multilocularis Niemann Pick C1 protein 0.0708 0.4053 0.4053
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0292 0.0292
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0807 0.4634 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0292 0.0292
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.1721 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0292 0.0292
Loa Loa (eye worm) hypothetical protein 0.0708 0.4053 0.4053
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0292 0.0292
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0292 0.0292
Echinococcus granulosus Protein patched homolog 1 0.0708 0.4053 0.4053
Brugia malayi CHE-14 protein 0.0708 0.4053 0.4053
Echinococcus granulosus sterol regulatory element binding protein 0.0708 0.4053 0.4053
Echinococcus granulosus geminin 0.0205 0.1093 0.1093
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0708 0.4053 0.4053
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0292 0.0292
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0807 0.4634 1
Echinococcus multilocularis protein dispatched 1 0.0708 0.4053 0.4053
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0292 0.0292
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.1721 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.0292 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0708 0.4053 0.4053
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.1721 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.1721 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.0292 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Inhibitory activity against human thromboxane synthetase ChEMBL. 7199088
Potency (functional) 2.5119 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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

1 literature reference was collected for this gene.

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