Detailed information for compound 319496

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.642 | Formula: C29H33NO4S
  • H donors: 2 H acceptors: 2 LogP: 6.42 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OC[C@H](N1CCCC1)C(C)C
  • InChi: 1S/C29H33NO4S/c1-19(2)25(30-15-3-4-16-30)18-33-24-12-7-20(8-13-24)28-29(21-5-9-22(31)10-6-21)35-27-17-23(32)11-14-26(27)34-28/h5-14,17,19,25,28-29,31-32H,3-4,15-16,18H2,1-2H3/t25-,28-,29+/m0/s1
  • InChiKey: KRKRBIVNILCKBI-OWPQXHQJSA-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 0.0219 0.1018 0.0943
Loa Loa (eye worm) hypothetical protein 0.103 0.8232 1
Trypanosoma brucei ingi protein (ORF1) 0.0356 0.2229 0.0309
Toxoplasma gondii ribonuclease HI protein 0.0328 0.1981 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.0219 0.1018 0.1201
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0754 0.5771 0.8799
Echinococcus multilocularis ribonuclease H1 0.0328 0.1981 0.2406
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0117 0.0108 0.0131
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0117 0.0108 0.0131
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0328 0.1981 0.5
Onchocerca volvulus Ribonuclease H1 homolog 0.0328 0.1981 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0356 0.2229 0.0309
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0117 0.0108 0.0131
Giardia lamblia Ribonuclease H 0.0328 0.1981 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0117 0.0108 0.0131
Trypanosoma cruzi ribonuclease H1, putative 0.0328 0.1981 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0117 0.0108 0.0131
Trypanosoma brucei unspecified product 0.0356 0.2229 0.0309
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0117 0.0108 0.0131
Echinococcus granulosus metabotropic glutamate receptor 2 0.0703 0.5321 0.6463
Echinococcus granulosus GPCR family 3 C terminal 0.0135 0.0266 0.0324
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0117 0.0108 0.0131
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0219 0.1018 0.0943
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0117 0.0108 0.0131
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0946 0.7481 0.7454
Brugia malayi RNase H family protein 0.0328 0.1981 0.2741
Schistosoma mansoni phosphoglucomutase 0.0328 0.1981 0.1894
Echinococcus granulosus ribonuclease H1 0.0328 0.1981 0.2406
Leishmania major ribonuclease H1, putative 0.0328 0.1981 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.103 0.8232 1
Schistosoma mansoni metabotropic glutamate receptor 0.0412 0.2728 0.2649
Echinococcus granulosus metabotropic glutamate receptor 5 0.103 0.8232 1
Schistosoma mansoni metabotropic glutamate receptor 0.0703 0.5321 0.527
Trichomonas vaginalis ribonuclease H1, putative 0.0328 0.1981 0.5
Trypanosoma cruzi ribonuclease H1, putative 0.0328 0.1981 0.5
Loa Loa (eye worm) glutamate receptor 0.0327 0.1977 0.2147
Echinococcus granulosus glutamate receptor 2 0.0117 0.0108 0.0131
Schistosoma mansoni hypothetical protein 0.0135 0.0266 0.016
Schistosoma mansoni phosphoglucomutase 0.0328 0.1981 0.1894
Loa Loa (eye worm) glutamate receptor 0.0838 0.6522 0.7853
Brugia malayi metabotropic glutamate receptor type 2 0.0412 0.2728 0.3935
Brugia malayi RNase H family protein 0.0328 0.1981 0.2741
Echinococcus multilocularis GPCR, family 3, C terminal 0.0135 0.0266 0.0324
Schistosoma mansoni phosphoglucomutase 0.0328 0.1981 0.1894
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0703 0.5321 0.6463
Echinococcus multilocularis glutamate receptor 2 0.0117 0.0108 0.0131
Trypanosoma brucei hypothetical protein, conserved 0.0356 0.2229 0.0309
Trypanosoma brucei ingi protein (ORF1) 0.0356 0.2229 0.0309
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0219 0.1018 0.0943
Brugia malayi RNase H family protein 0.0328 0.1981 0.2741
Treponema pallidum ribonuclease H (rnhA) 0.0328 0.1981 0.5
Trypanosoma brucei RNA helicase, putative 0.1229 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0838 0.6522 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 20 % Antagonistic activity in rat in vivo uterine weight assay after 1 mg/kg oral dose ChEMBL. 15582421
Activity (functional) = 20 % Antagonist activity at ERalpha in the uterine tissue ChEMBL. 22061644
Activity (functional) = 44 % Antagonistic activity in rat in vivo uterine weight assay after 1 mg/kg oral dose ChEMBL. 15582421
Activity (functional) = 55 % Agonistic activity in rat in vivo uterine weight assay at 1 mg/kg oral dose ChEMBL. 15582421
Activity (functional) = 79 % Agonistic activity in rat in vivo uterine weight assay at 1 mg/kg oral dose ChEMBL. 15582421
Activity (functional) = 79 % Agonist activity at ERalpha in the uterine tissue ChEMBL. 22061644
IC50 (functional) = 0.4 nM In vitro inhibition of estradiol-stimulated MCF-7 breast cancer cell proliferation ChEMBL. 15582421
IC50 (binding) = 0.5 nM Inhibition of bindign to recombinant human estrogen receptor alpha ChEMBL. 15582421
IC50 (binding) = 0.5 nM Inhibition of ERalpha ChEMBL. 22061644
IC50 (binding) = 0.7 nM Inhibition of bindign to recombinant human estrogen receptor alpha ChEMBL. 15582421
IC50 (functional) = 2 nM In vitro inhibition of estradiol-stimulated MCF-7 breast cancer cell proliferation ChEMBL. 15582421
IC50 (binding) = 15 nM Inhibition of binding to recombinant human estrogen receptor beta ChEMBL. 15582421
IC50 (binding) = 46 nM Inhibition of binding to recombinant human estrogen receptor beta ChEMBL. 15582421
Ratio (binding) = 30 IC50 ratio for binding to recombinant human estrogen receptors alpha and beta ChEMBL. 15582421
Ratio (binding) = 66 IC50 ratio for binding to recombinant human estrogen receptors alpha and beta ChEMBL. 15582421

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

2 literature references were collected for this gene.

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