Detailed information for compound 441586

Basic information

Technical information
  • TDR Targets ID: 441586
  • Name: (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chrom en-6-ol
  • MW: 242.27 | Formula: C15H14O3
  • H donors: 2 H acceptors: 2 LogP: 3.1 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)[C@@H]1CCc2c(O1)ccc(c2)O
  • InChi: 1S/C15H14O3/c16-12-4-1-10(2-5-12)14-7-3-11-9-13(17)6-8-15(11)18-14/h1-2,4-6,8-9,14,16-17H,3,7H2/t14-/m0/s1
  • InChiKey: PULOCCRMJJNDDU-AWEZNQCLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-(4-hydroxyphenyl)chroman-6-ol
  • (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-ol
  • (2S)-2-(4-hydroxyphenyl)-6-chromanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens estrogen receptor 1 Starlite/ChEMBL References
Homo sapiens estrogen receptor 2 (ER beta) 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
Loa Loa (eye worm) hypothetical protein estrogen receptor 2 (ER beta) 495 aa 418 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0016 1 1
Brugia malayi nuclear receptor NHR-88 0.0016 1 1
Toxoplasma gondii hypothetical protein 0.0013 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0013 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0016 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0016 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0016 1 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0013 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0016 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0016 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0016 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 1 1
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0013 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0016 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0016 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0016 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Brugia malayi steroid hormone receptor 0.0016 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0016 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0016 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0013 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0016 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0016 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0013 0 0.5
Toxoplasma gondii hypothetical protein 0.0013 0 0.5
Leishmania major hypothetical protein, conserved 0.0013 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0016 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0016 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0016 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0016 1 1
Schistosoma mansoni nuclear hormone receptor 0.0016 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0016 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 1 1
Schistosoma mansoni coup transcription factor 0.0016 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0016 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0016 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0013 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0016 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0016 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0013 0 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0013 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0016 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0016 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0016 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0016 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0013 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0016 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0016 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0016 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0016 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0016 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0016 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0013 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0016 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0016 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0016 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0016 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 1 1
Brugia malayi nuclear hormone receptor 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Leishmania major hypothetical protein, unknown function 0.0013 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 1 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0013 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0016 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 1 1
Onchocerca volvulus 0.0016 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0016 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0013 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0016 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0016 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 20.8 nM Binding affinity to human ERbeta ChEMBL. 17485205
Ki (binding) = 20.8 nM Binding affinity to human ERbeta ChEMBL. 17485205
Ki (binding) = 126 nM Binding affinity to human ERalpha ChEMBL. 17485205
Ki (binding) = 126 nM Binding affinity to human ERalpha ChEMBL. 17485205
Ratio Ki (binding) = 6 Selectivity for human ERbeta over human ERalpha ChEMBL. 17485205

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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