Detailed information for compound 214772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.615 | Formula: C28H31NO4S
  • H donors: 2 H acceptors: 2 LogP: 5.06 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)COCCN1CCCCC1
  • InChi: 1S/C28H31NO4S/c30-23-10-8-22(9-11-23)28-27(33-25-13-12-24(31)18-26(25)34-28)21-6-4-20(5-7-21)19-32-17-16-29-14-2-1-3-15-29/h4-13,18,27-28,30-31H,1-3,14-17,19H2/t27-,28+/m0/s1
  • InChiKey: GPLOFIHKLFTQMK-WUFINQPMSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens estrogen receptor 2 (ER beta) Starlite/ChEMBL References
Homo sapiens estrogen receptor 1 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 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0016 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0016 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0016 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0016 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0016 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0016 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0016 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0016 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0016 0.5 0.5
Brugia malayi steroid hormone receptor 0.0016 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0016 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0016 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0016 0.5 0.5
Onchocerca volvulus 0.0016 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0016 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0016 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0016 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0016 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0016 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0016 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0016 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0016 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0016 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0016 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0016 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0016 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0016 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0016 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0016 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0016 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0016 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0016 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0016 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0016 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Control (functional) = 46 % Estrogenic activity in rats ChEMBL. 15203155
Control (functional) = 46 % Estrogenic activity in rats ChEMBL. 15203155
IC50 (binding) = 2.3 nM Binding affinity for human estrogen receptor alpha ChEMBL. 15203155
IC50 (binding) = 2.3 nM Binding affinity for human estrogen receptor alpha ChEMBL. 15203155
IC50 (functional) = 14.6 nM Inhibition of MCF-7 cancer cell proliferation ChEMBL. 15203155
IC50 (functional) = 14.6 nM Inhibition of MCF-7 cancer cell proliferation ChEMBL. 15203155
IC50 (binding) = 259 nM Binding affinity for human estrogen receptor beta ChEMBL. 15203155
IC50 (binding) = 259 nM Binding affinity for human estrogen receptor beta ChEMBL. 15203155
Inhibition (functional) = 52 % Inhibition of estradiol (0.004 mpk, sc) induced uterine growth in rats at 1 mg/kg/day subcutaneous dose for 3 days ChEMBL. 15203155
Inhibition (functional) = 52 % Inhibition of estradiol (0.004 mpk, sc) induced uterine growth in rats at 1 mg/kg/day subcutaneous dose for 3 days ChEMBL. 15203155
Selectivity (binding) = 115 Selectivity for estrogen receptor alpha over estrogen receptor beta ChEMBL. 15203155
Selectivity (binding) = 115 Selectivity for estrogen receptor alpha over estrogen receptor beta ChEMBL. 15203155

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15203155

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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