Detailed information for compound 29577

Basic information

Technical information
  • TDR Targets ID: 29577
  • Name: 1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl )phenoxy]ethyl]piperidine
  • MW: 441.584 | Formula: C28H27NO2S
  • H donors: 0 H acceptors: 0 LogP: 6.69 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C1CCN(CC1)CCOc1ccc(cc1)C1Oc2ccccc2c2c1c1ccccc1s2
  • InChi: 1S/C28H27NO2S/c1-6-16-29(17-7-1)18-19-30-21-14-12-20(13-15-21)27-26-23-9-3-5-11-25(23)32-28(26)22-8-2-4-10-24(22)31-27/h2-5,8-15,27H,1,6-7,16-19H2
  • InChiKey: LJHYLRJDWMLYMC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-[4-(6H-benzothiopheno[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine
  • 1-[2-[4-(6H-benzothiopheno[3,2-c][1]benzopyran-6-yl)phenoxy]ethyl]piperidine

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni RAR-like nuclear receptor 0.0063 0 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0063 0 0.5
Trichomonas vaginalis rheb, putative 0.0264 1 0.5
Entamoeba histolytica Ras family GTPase 0.0264 1 0.5
Loa Loa (eye worm) Ras protein let-60 0.0264 1 1
Schistosoma mansoni thyroid hormone receptor 0.0063 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0063 0 0.5
Trichomonas vaginalis GTP-binding protein rit, putative 0.0264 1 0.5
Entamoeba histolytica ras-1, putative 0.0264 1 0.5
Schistosoma mansoni coup transcription factor 0.0063 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0063 0 0.5
Brugia malayi Ras-related protein R-Ras2 0.0264 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0063 0 0.5
Onchocerca volvulus 0.0063 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Trichomonas vaginalis ras-dva small GTPase, putative 0.0264 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0063 0 0.5
Trichomonas vaginalis ral, putative 0.0264 1 0.5
Schistosoma mansoni nuclear hormone receptor 0.0063 0 0.5
Echinococcus multilocularis ras gtpase 0.0264 1 1
Echinococcus granulosus ras gtpase 0.0264 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0063 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0063 0 0.5
Entamoeba histolytica Ras family GTPase 0.0264 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0063 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0063 0 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0063 0 0.5
Trichomonas vaginalis rap1 and, putative 0.0264 1 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0063 0 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0063 0 0.5
Trichomonas vaginalis dexras1, putative 0.0264 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Decrease (functional) = 39.8 % Percent decrease in serum cholesterol relative to OVX controls, at 0.01 mg/Kg compound dose ChEMBL. 9548817
Decrease (functional) = 65.5 % Percent decrease in serum cholesterol relative to OVX controls, at 1.0 mg/Kg compound dose ChEMBL. 9548817
ED50 (functional) = 0.7 mg kg-1 Dose required to reduce serum cholesterol by 50% relative to ovariectomized(OVX) controls ChEMBL. 9548817
IC50 (functional) = 80 nM Inhibition of estrogen-stimulated MCF-7 cell proliferation ChEMBL. 9548817
IC50 (functional) = 80 nM Inhibition of estrogen-stimulated MCF-7 cell proliferation ChEMBL. 9548817
MED (functional) = 0.1 mg kg-1 Minimally effective dose(MED) (mg/kg body weight) at which a statistically significant (p<= 0.05) increase in uterine weight/body weight was observed ChEMBL. 9548817
MED (functional) = 0.1 mg kg-1 Minimally effective dose(MED) (mg/kg body weight) at which a statistically significant (p<= 0.05) increase in uterine weight/body weight was observed ChEMBL. 9548817
MED (functional) > 10 mg kg-1 Minimally effective dose(MED) (mg/kg body weight) at which a significant increase in EPO activity was observed in rats ChEMBL. 9548817
RBA (binding) = 0.01 Relative binding affinity of Estrogen receptor measured by using [3H]-17-beta-estradiol ChEMBL. 9548817
RBA (binding) = 0.01 Relative binding affinity to estrogen receptor ChEMBL. 22405286
RBA (binding) = 0.01 Relative binding affinity of Estrogen receptor measured by using [3H]-17-beta-estradiol ChEMBL. 9548817

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9548817

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

2 literature references were collected for this gene.

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