Detailed information for compound 138565

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 453.637 | Formula: C27H35NO3S
  • H donors: 1 H acceptors: 1 LogP: 6.64 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)S[C@@H]([C@@H](O2)c1ccc(cc1)OCCN1CCCCC1)C1CCCCC1
  • InChi: 1S/C27H35NO3S/c29-22-11-14-24-25(19-22)32-27(21-7-3-1-4-8-21)26(31-24)20-9-12-23(13-10-20)30-18-17-28-15-5-2-6-16-28/h9-14,19,21,26-27,29H,1-8,15-18H2/t26-,27+/m0/s1
  • InChiKey: YDDKFGNAKZTILR-RRPNLBNLSA-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
Trichomonas vaginalis methylated-DNA--protein-cysteine methyltransferase, putative 0.0276 0.2253 0.5
Chlamydia trachomatis methylated-DNA protein-cysteine methyltransferase 0.0276 0.2253 0.5
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0276 0.2253 0.5
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0276 0.2253 0.5
Treponema pallidum methylated-DNA-protein-cysteine S-methyltransferase (dat) 0.0276 0.2253 0.5
Leishmania major hypothetical protein, conserved 0.0276 0.2253 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0112 0 0.5
Mycobacterium ulcerans methylated-DNA--protein-cysteine methyltransferase Ogt 0.0838 1 1
Mycobacterium tuberculosis Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra 0.0838 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) nM In vivo inhibition of human ERalpha/ERbeta co-expressed in HEK 293 cells; ND=Not determined ChEMBL. 15109649
IC50 (functional) 0 nM In vivo inhibition of human ERalpha/ERbeta co-expressed in HEK 293 cells; ND=Not determined ChEMBL. 15109649
IC50 (binding) = 2.6 nM Binding affinity towards human estrogen receptor alpha ChEMBL. 15109649
IC50 (binding) = 2.6 nM Binding affinity towards human estrogen receptor alpha ChEMBL. 15109649
IC50 (binding) = 16 nM Binding affinity towards human estrogen receptor beta (ERbeta) ChEMBL. 15109649
IC50 (binding) = 16 nM Binding affinity towards human estrogen receptor beta (ERbeta) ChEMBL. 15109649
Inhibition (functional) = 21 % Anti-estrogenic activity as percent inhibtion/control in uterotrophic assay on co-administration with subcutaneous 17-beta-estradiol in rats; 21/27 ChEMBL. 15109649
Inhibition (functional) = 21 % Anti-estrogenic activity as percent inhibtion/control in uterotrophic assay on co-administration with subcutaneous 17-beta-estradiol in rats; 21/27 ChEMBL. 15109649
Selectivity (binding) = 6 Selectivity of IC50[ERbeta] / IC50[ERalpha] ChEMBL. 15109649
Selectivity (binding) = 6 Selectivity of IC50[ERbeta] / IC50[ERalpha] ChEMBL. 15109649

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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