Detailed information for compound 319536

Basic information

Technical information
  • TDR Targets ID: 319536
  • Name: (3R,5S)-3,5-dihydroxy-6-[4-[(8S,11R,13S,14S,1 7S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl -1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta [a]phenanthren-11-yl]phenoxy]hexanoic acid
  • MW: 548.666 | Formula: C33H40O7
  • H donors: 4 H acceptors: 6 LogP: 2.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)OC[C@H](C[C@H](CC(=O)O)O)O)C1=C3CCC(=O)C=C3CC[C@@H]21
  • InChi: 1S/C33H40O7/c1-3-13-33(39)14-12-29-27-10-6-21-15-22(34)7-11-26(21)31(27)28(18-32(29,33)2)20-4-8-25(9-5-20)40-19-24(36)16-23(35)17-30(37)38/h4-5,8-9,15,23-24,27-29,35-36,39H,6-7,10-12,14,16-19H2,1-2H3,(H,37,38)/t23-,24+,27+,28-,29+,32+,33+/m1/s1
  • InChiKey: LFLARVMSGCQYSZ-RKQZMUNISA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3R,5S)-3,5-dihydroxy-6-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-3-keto-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]hexanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References
Homo sapiens progesterone receptor Starlite/ChEMBL References
Rattus norvegicus Glucocorticoid receptor 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0027 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0027 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0027 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0027 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0027 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0027 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0027 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0027 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0027 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0027 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0027 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0027 0.5 0.5
Brugia malayi steroid hormone receptor 0.0027 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0027 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0027 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0027 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0027 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0027 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0027 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0027 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0027 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0027 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0027 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0027 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0027 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0027 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0027 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0027 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0027 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0027 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0027 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0027 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0027 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0027 0.5 0.5
Onchocerca volvulus 0.0027 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0027 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0027 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0027 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0027 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0027 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0027 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0027 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0027 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0027 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0027 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0027 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0027 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0027 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.2 nM Inhibition of [3H]-dexamethasone binding to human glucocorticoid receptor ChEMBL. 15261265
IC50 (binding) = 9.2 nM Inhibition of [3H]-dexamethasone binding to human glucocorticoid receptor ChEMBL. 15261265
IC50 (binding) = 47 nM Inhibition of human progesterone receptor ChEMBL. 15261265
IC50 (binding) = 47 nM Inhibition of human progesterone receptor ChEMBL. 15261265
IC50 (functional) = 2900 nM Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity ChEMBL. 15261265
IC50 (functional) = 2900 nM Inhibition of dexamethasone-induced glucocorticoid receptor mediated alkaline phosphatase activity ChEMBL. 15261265
IC50 (functional) = 0.56 uM Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes ChEMBL. 15261265
IC50 (functional) = 0.56 uM Inhibition of dexamethasone-induced glucocorticoid receptor mediated tyrosine aminotransferase in rat hepatocytes ChEMBL. 15261265

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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