Detailed information for compound 154288

Basic information

Technical information
  • TDR Targets ID: 154288
  • Name: (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl ]-2-phenylprop-2-en-1-ol
  • MW: 401.317 | Formula: C20H17BrO2S
  • H donors: 1 H acceptors: 1 LogP: 5.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC/C(=C/c1cc(ccc1Br)OCc1cscc1)/c1ccccc1
  • InChi: 1S/C20H17BrO2S/c21-20-7-6-19(23-13-15-8-9-24-14-15)11-17(20)10-18(12-22)16-4-2-1-3-5-16/h1-11,14,22H,12-13H2/b18-10-
  • InChiKey: HKLKYPYELNAKKG-ZDLGFXPLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-3-[2-bromo-5-(3-thienylmethoxy)phenyl]-2-phenyl-prop-2-en-1-ol
  • (E)-3-[2-bromo-5-(3-thienylmethoxy)phenyl]-2-phenyl-2-propen-1-ol
  • (E)-3-[2-bromo-5-(thiophen-3-ylmethoxy)phenyl]-2-phenyl-prop-2-en-1-ol
  • (E)-3-[2-bromo-5-(3-thenyloxy)phenyl]-2-phenyl-prop-2-en-1-ol
  • (E)-3-[2-bromo-5-(3-thienylmethoxy)phenyl]-2-phenylprop-2-en-1-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Endothelin receptor ET-A 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 multilocularis pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 21.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Endothelin receptor ET-A   426 aa 412 aa 20.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis mannose 1 phosphate guanyltransferase beta 0.0032 0 0.5
Plasmodium falciparum mannose-1-phosphate guanyltransferase, putative 0.0032 0 0.5
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.1087 0.1661 0.1661
Trypanosoma cruzi GDP-mannose pyrophosphorylase 0.0032 0 0.5
Trypanosoma cruzi Translation initiation factor eIF-2B subunit epsilon, putative 0.0032 0 0.5
Trypanosoma cruzi GDP-mannose pyrophosphorylase 0.0032 0 0.5
Trichomonas vaginalis glucose-1-phosphate thymidylyltransferase, putative 0.0032 0 0.5
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.1087 0.1661 1
Brugia malayi GDP-mannose pyrophosphorylase B 0.0032 0 0.5
Echinococcus granulosus mannose 1 phosphate guanyltransferase beta 0.0032 0 0.5
Schistosoma mansoni glucosamine-1-phosphate N-acetyltransferase 0.0032 0 0.5
Loa Loa (eye worm) GDP-mannose pyrophosphorylase B 0.0032 0 0.5
Brugia malayi Nucleotidyl transferase family protein 0.0032 0 0.5
Treponema pallidum licC protein (licC) 0.1087 0.1661 0.5
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.6385 1 1
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.6385 1 1
Mycobacterium ulcerans hypothetical protein 0.1087 0.1661 0.1661
Schistosoma mansoni mannose-1-phosphate guanyltransferase 0.0032 0 0.5
Entamoeba histolytica translation initiation factor eIF-2B epsilon subunit, putative 0.0032 0 0.5
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.6385 1 0.5
Echinococcus granulosus mannose 1 phosphate guanyltransferase 0.0032 0 0.5
Loa Loa (eye worm) nucleotidyl transferase 0.0032 0 0.5
Trypanosoma brucei GDP-mannose pyrophosphorylase 0.0032 0 0.5
Leishmania major GDP-mannose pyrophosphorylase 0.0032 0 0.5
Trichomonas vaginalis sugar-1-phosphate guanyl transferase, putative 0.0032 0 0.5
Mycobacterium ulcerans hypothetical protein 0.1087 0.1661 0.1661
Schistosoma mansoni gdp-mannose pyrophosphorylase b isoform 2 0.0032 0 0.5
Trypanosoma brucei nucleotidyl transferase, putative 0.0032 0 0.5
Echinococcus multilocularis mannose 1 phosphate guanyltransferase 0.0032 0 0.5
Plasmodium vivax mannose-1-phosphate guanyltransferase, putative 0.0032 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.1 uM Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells. ChEMBL. 9667965
IC50 (binding) = 2.1 uM Concentration required to inhibit 50% Et-1 binding to endothelin A receptor in rat A-10 cells. ChEMBL. 9667965

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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