Detailed information for compound 1827899

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.525 | Formula: C21H29NO3S
  • H donors: 2 H acceptors: 3 LogP: 5.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NS(=O)(=O)c1c(C)cc(cc1C)C)Cc1ccc(c(c1C)C)O
  • InChi: 1S/C21H29NO3S/c1-7-19(12-18-8-9-20(23)17(6)16(18)5)22-26(24,25)21-14(3)10-13(2)11-15(21)4/h8-11,19,22-23H,7,12H2,1-6H3
  • InChiKey: JQDUVTPGLRBCNA-UHFFFAOYSA-N  

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 progesterone receptor Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 3, group C, member 2 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
Schistosoma mansoni nuclear hormone receptor 0.0679 0.2732 0.3375
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0679 0.2732 0.3375
Schistosoma mansoni memapsin-2 (A01 family) 0.1275 0.8096 1
Loa Loa (eye worm) hypothetical protein 0.0679 0.2732 0.2732
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0679 0.2732 0.2732
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0679 0.2732 0.2732
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0679 0.2732 0.2732
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0679 0.2732 0.2732
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0679 0.2732 0.2732
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0679 0.2732 0.2732
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0679 0.2732 0.2732
Loa Loa (eye worm) steroid hormone receptor 0.1434 0.952 0.952
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0679 0.2732 0.4441
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0679 0.2732 0.2732
Schistosoma mansoni thyroid hormone receptor 0.0679 0.2732 0.3375
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0679 0.2732 0.2732
Echinococcus multilocularis FTZ F1 alpha 0.0679 0.2732 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0679 0.2732 0.4441
Schistosoma mansoni coup transcription factor 0.0679 0.2732 0.3375
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0679 0.2732 0.2732
Schistosoma mansoni RAR-like nuclear receptor 0.0679 0.2732 0.3375
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0679 0.2732 0.2732
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0679 0.2732 0.2732
Echinococcus multilocularis ecdysone induced protein 78C 0.0679 0.2732 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0679 0.2732 0.4441
Brugia malayi photoreceptor-specific nuclear receptor 0.0679 0.2732 0.2732
Schistosoma mansoni thyroid hormone receptor 0.0679 0.2732 0.3375
Echinococcus granulosus thyroid hormone receptor alpha 0.1059 0.6151 1
Loa Loa (eye worm) hypothetical protein 0.0679 0.2732 0.2732
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0679 0.2732 0.4441
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0679 0.2732 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0679 0.2732 0.2732
Echinococcus granulosus FTZ F1 alpha 0.0679 0.2732 0.4441
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0679 0.2732 0.3375
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0679 0.2732 0.3375
Brugia malayi nuclear hormone receptor 0.0679 0.2732 0.2732
Brugia malayi Steroid receptor seven-up type 2 0.0679 0.2732 0.2732
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0679 0.2732 0.2732
Loa Loa (eye worm) hypothetical protein 0.0679 0.2732 0.2732
Loa Loa (eye worm) hypothetical protein 0.0679 0.2732 0.2732
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0679 0.2732 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0679 0.2732 0.4441
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0679 0.2732 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0679 0.2732 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0679 0.2732 0.2732
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0679 0.2732 0.3375
Loa Loa (eye worm) hypothetical protein 0.0679 0.2732 0.2732
Onchocerca volvulus Bile acid receptor homolog 0.1487 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0679 0.2732 0.3375
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0679 0.2732 0.3375
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0679 0.2732 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0679 0.2732 0.3375
Brugia malayi steroid hormone receptor 0.1434 0.952 0.952
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0679 0.2732 0.2732
Brugia malayi Nuclear hormone receptor-like 1 0.0679 0.2732 0.2732
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0679 0.2732 0.4441
Loa Loa (eye worm) hypothetical protein 0.1487 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0679 0.2732 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0679 0.2732 0.4441
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0679 0.2732 0.2732
Loa Loa (eye worm) hypothetical protein 0.0679 0.2732 0.2732
Brugia malayi nuclear receptor NHR-88 0.0679 0.2732 0.2732
Echinococcus granulosus ecdysone induced protein 78C 0.0679 0.2732 0.4441
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0679 0.2732 0.2732
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0679 0.2732 0.2732
Echinococcus multilocularis thyroid hormone receptor alpha 0.0679 0.2732 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0679 0.2732 0.3375
Loa Loa (eye worm) hypothetical protein 0.0679 0.2732 0.2732
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0679 0.2732 0.2732

Activities

Activity type Activity value Assay description Source Reference
Emax (binding) = 81 % Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis at 2 mM after 24 hrs relative to dexamethasone ChEMBL. 24239189
IC50 (binding) = 5 nM Inhibition of glucocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay ChEMBL. 24239189
IC50 (binding) = 15 nM Agonist activity at glucocorticoid receptor in human foreskin fibroblasts assessed as IL-1-mediated IL-6 synthesis after 24 hrs ChEMBL. 24239189
IC50 (binding) = 240 nM Inhibition of mineralocorticoid receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay ChEMBL. 24239189
IC50 (binding) = 860 nM Inhibition of progesterone receptor (unknown origin) expressed in baculovirus-infected insect cells by fluorescence polarization assay ChEMBL. 24239189

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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