Detailed information for compound 315691

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.577 | Formula: C29H33NO4
  • H donors: 2 H acceptors: 2 LogP: 5.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](Oc1ccc(cc1)[C@@H]1Oc2ccc(cc2[C@H]([C@@H]1c1ccc(cc1)O)C)O)CN1CCCC1
  • InChi: 1S/C29H33NO4/c1-19(18-30-15-3-4-16-30)33-25-12-7-22(8-13-25)29-28(21-5-9-23(31)10-6-21)20(2)26-17-24(32)11-14-27(26)34-29/h5-14,17,19-20,28-29,31-32H,3-4,15-16,18H2,1-2H3/t19-,20+,28+,29-/m0/s1
  • InChiKey: VIXRRDVRFZSPNR-WYSYQWHRSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 0.1384 0.1046
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.2438 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0016 0.1384 0.1046
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0026 0.2438 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.1384 0.1046
Loa Loa (eye worm) hypothetical protein 0.0009 0.0485 0.0112
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0016 0.1384 0.1384
Echinococcus granulosus FTZ F1 alpha 0.0016 0.1384 0.1046
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.1859 0.1539
Brugia malayi ecdysteroid receptor 0.0016 0.1384 0.1046
Schistosoma mansoni thyroid hormone receptor 0.0016 0.1384 0.1384
Entamoeba histolytica hypothetical protein 0.0039 0.4032 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0016 0.1384 0.1046
Loa Loa (eye worm) hypothetical protein 0.0091 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0016 0.1384 0.1046
Echinococcus multilocularis cpg binding protein 0.0033 0.332 0.3058
Schistosoma mansoni hypothetical protein 0.0039 0.4032 0.4032
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.1859 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0016 0.1384 0.1046
Brugia malayi hypothetical protein 0.0009 0.0485 0.0112
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0026 0.2438 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0016 0.1384 0.1046
Schistosoma mansoni coup transcription factor 0.0016 0.1384 0.1384
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0016 0.1384 0.1046
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 0.1384 0.1046
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0016 0.1384 0.1046
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0016 0.1384 0.1046
Schistosoma mansoni retinoic acid receptor RXR 0.0016 0.1384 0.1384
Schistosoma mansoni cpg binding protein 0.0033 0.332 0.332
Onchocerca volvulus 0.0016 0.1384 0.1046
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0016 0.1384 0.1046
Brugia malayi Nuclear hormone receptor-like 1 0.0009 0.0485 0.0112
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0382 0.0005
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 0.1384 0.1046
Brugia malayi nuclear receptor NHR-88 0.0016 0.1384 0.1046
Schistosoma mansoni nuclear receptor nhr-48 0.0008 0.0377 0.0377
Schistosoma mansoni cpg binding protein 0.0031 0.3113 0.3113
Loa Loa (eye worm) hypothetical protein 0.0009 0.0485 0.0112
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.3113 0.2843
Brugia malayi steroid hormone receptor 0.0016 0.1384 0.1046
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0382 0.0005
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0016 0.1384 0.1046
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0016 0.1384 0.1046
Echinococcus multilocularis L aminoadipate semialdehyde 0.0091 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0016 0.1384 0.1046
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0026 0.2438 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0026 0.2438 0.1286
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0016 0.1384 0.1384
Entamoeba histolytica hypothetical protein 0.0039 0.4032 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.1859 1
Schistosoma mansoni zinc finger protein 0.0008 0.0377 0.0377
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0016 0.1384 0.1046
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0008 0.0377 0.0377
Schistosoma mansoni cpg binding protein 0.0033 0.332 0.332
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0016 0.1384 0.1384
Schistosoma mansoni nuclear receptor 0.0008 0.0377 0.0377
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0016 0.1384 0.1046
Brugia malayi Nuclear hormone receptor-like 1 0.0009 0.0485 0.0112
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.1384 0.1046
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 0.1384 0.1046
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0009 0.0485 0.0112
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.4032 0.3798
Entamoeba histolytica hypothetical protein 0.0039 0.4032 1
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0026 0.2438 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0016 0.1384 0.1046
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0016 0.1384 0.1384
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0016 0.1384 0.1046
Schistosoma mansoni RAR-like nuclear receptor 0.0016 0.1384 0.1384
Onchocerca volvulus 0.0091 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0009 0.0485 0.0112
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0009 0.0485 0.0112
Echinococcus granulosus L aminoadipate semialdehyde 0.0091 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0016 0.1384 0.1046
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0016 0.1384 0.1046
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.4032 0.3798
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0382 0.0382
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0016 0.1384 0.1046
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0016 0.1384 0.1046
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0382 0.0005
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 0.1384 0.1046
Echinococcus multilocularis thyroid hormone receptor alpha 0.0016 0.1384 0.1046
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0016 0.1384 0.1046
Brugia malayi photoreceptor-specific nuclear receptor 0.0016 0.1384 0.1046
Brugia malayi CXXC zinc finger family protein 0.0031 0.3113 0.2843
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0016 0.1384 0.1046
Loa Loa (eye worm) hypothetical protein 0.0016 0.1384 0.1046
Echinococcus multilocularis ecdysone induced protein 78C 0.0016 0.1384 0.1046
Entamoeba histolytica hypothetical protein 0.0026 0.2438 0.2666
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0603 0.0235
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 0.1384 0.1046
Echinococcus granulosus ecdysone induced protein 78C 0.0016 0.1384 0.1046
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.1859 1
Schistosoma mansoni ap endonuclease 0.0021 0.1859 0.1859
Loa Loa (eye worm) histone methyltransferase 0.001 0.0603 0.0235
Loa Loa (eye worm) hypothetical protein 0.0009 0.0485 0.0112
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0016 0.1384 0.1046
Schistosoma mansoni ap endonuclease 0.0021 0.1859 0.1859
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.1859 0.5
Schistosoma mansoni nuclear receptor 0.0008 0.0377 0.0377
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 0.1384 0.1046
Echinococcus multilocularis FTZ F1 alpha 0.0016 0.1384 0.1046
Loa Loa (eye worm) hypothetical protein 0.0009 0.0485 0.0112
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0016 0.1384 0.1046
Schistosoma mansoni nuclear hormone receptor 0.0008 0.0377 0.0377
Entamoeba histolytica hypothetical protein 0.0039 0.4032 1
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0026 0.2438 1
Leishmania major phosphopantetheinyl transferase-like protein 0.0026 0.2438 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.1384 0.1046
Brugia malayi hypothetical protein 0.0009 0.0485 0.0112
Onchocerca volvulus 0.0031 0.3113 0.2843
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0026 0.2438 0.1286
Loa Loa (eye worm) hypothetical protein 0.0016 0.1384 0.1046
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.4032 0.4032
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0382 0.0005
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0091 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.1384 0.1046
Loa Loa (eye worm) hypothetical protein 0.0016 0.1384 0.1046
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 0.1384 0.1046
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0016 0.1384 0.1046
Mycobacterium leprae conserved hypothetical protein 0.0026 0.2438 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0016 0.1384 0.1046
Brugia malayi nuclear receptor RXR 0.0009 0.0485 0.0112
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.1859 0.1539
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.6364 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0016 0.1384 0.1046
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0026 0.2438 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0026 0.2438 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0603 0.0235
Loa Loa (eye worm) hypothetical protein 0.0016 0.1384 0.1046
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0016 0.1384 0.1384
Brugia malayi hypothetical protein 0.0039 0.4032 0.3798
Schistosoma mansoni nuclear hormone receptor 0.0008 0.0377 0.0377
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0026 0.2438 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 0.0485 0.0485
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0016 0.1384 0.1046
Loa Loa (eye worm) hypothetical protein 0.0016 0.1384 0.1046
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 0.1384 0.1046
Echinococcus granulosus cpg binding protein 0.0033 0.332 0.3058
Brugia malayi nuclear hormone receptor 0.0016 0.1384 0.1046
Schistosoma mansoni steroid hormone receptor ad4bp 0.0016 0.1384 0.1384
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.1859 0.1539
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.1859 0.1539
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0589 0.022
Loa Loa (eye worm) hypothetical protein 0.0009 0.0485 0.0112
Schistosoma mansoni thyroid hormone receptor 0.0016 0.1384 0.1384
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0009 0.0485 0.0485
Schistosoma mansoni nuclear hormone receptor 0.0016 0.1384 0.1384
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.1859 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0016 0.1384 0.1384
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 0.1384 0.1046
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0008 0.0377 0.0377
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.7188 0.7188

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.5 nM Inhibition of estrogen receptor alpha ChEMBL. 15745820
IC50 (functional) = 2.5 nM Inhibition of estrogen dependent human MCF-7 cell proliferation ChEMBL. 15745820
IC50 (binding) = 143 nM Inhibition of estrogen receptor beta ChEMBL. 15745820
Selectivity (binding) = 95 Selectivity for Estrogen receptor alpha relative to beta ChEMBL. 15745820

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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