Detailed information for compound 935083

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.462 | Formula: C21H21NO2S
  • H donors: 0 H acceptors: 1 LogP: 5.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C)cc(c1)c1ccc(s1)C(=O)N(c1cccc(c1)C)C
  • InChi: 1S/C21H21NO2S/c1-14-6-5-7-17(11-14)22(3)21(23)20-9-8-19(25-20)16-10-15(2)12-18(13-16)24-4/h5-13H,1-4H3
  • InChiKey: OFACSDPQTNRYMG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0491 1 1
Brugia malayi nuclear receptor NHR-88 0.0232 0.4307 0.4239
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0491 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0491 1 1
Brugia malayi ecdysone receptor 0.0232 0.4307 0.4239
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.0059 0.5
Loa Loa (eye worm) hypothetical protein 0.0491 1 1
Brugia malayi nuclear receptor RXR 0.0259 0.4917 0.4856
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0491 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0232 0.4307 0.4239
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0491 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0491 1 1
Schistosoma mansoni coup transcription factor 0.0491 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0491 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0232 0.4307 0.4239
Brugia malayi nuclear receptor NHR-67 0.0232 0.4307 0.4239
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0232 0.4307 0.4239
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0491 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0491 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0232 0.4307 0.4307
Schistosoma mansoni thyroid hormone receptor 0.0491 1 1
Schistosoma mansoni nuclear hormone receptor 0.0491 1 1
Schistosoma mansoni nuclear hormone receptor 0.0232 0.4307 0.4191
Brugia malayi Nuclear hormone receptor-like 1 0.0259 0.4917 0.4856
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0232 0.4307 0.4239
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0259 0.4917 0.4917
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0491 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.0118 0.0118
Brugia malayi hypothetical protein 0.0259 0.4917 0.4856
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0259 0.4917 0.4917
Schistosoma mansoni zinc finger protein 0.0232 0.4307 0.4191
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0491 1 1
Brugia malayi nuclear hormone receptor 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Brugia malayi nuclear hormone receptor family member nhr-6 0.0232 0.4307 0.4239
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Loa Loa (eye worm) nuclear receptor NHR-67 0.0232 0.4307 0.4307
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0259 0.4917 0.4813
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0232 0.4307 0.4239
Brugia malayi hypothetical protein 0.0232 0.4307 0.4239
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Loa Loa (eye worm) hypothetical protein 0.0259 0.4917 0.4917
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0491 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0491 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0491 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0232 0.4307 0.4239
Brugia malayi nuclear hormone receptor family member odr-7 0.0232 0.4307 0.4239
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0259 0.4917 0.4856
Schistosoma mansoni nuclear receptor nhr-48 0.0232 0.4307 0.4191
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0491 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0491 1 1
Brugia malayi tailless protein 0.0232 0.4307 0.4239
Echinococcus granulosus FTZ F1 alpha 0.0491 1 1
Schistosoma mansoni nuclear receptor 0.0232 0.4307 0.4191
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0491 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0491 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0491 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0491 1 1
Schistosoma mansoni nuclear hormone receptor 0.0232 0.4307 0.4191
Loa Loa (eye worm) hypothetical protein 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0491 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0491 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Loa Loa (eye worm) DR-78 0.0232 0.4307 0.4307
Brugia malayi hypothetical protein 0.0232 0.4307 0.4239
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0259 0.4917 0.4813
Loa Loa (eye worm) hypothetical protein 0.0491 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0491 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0232 0.4307 0.4239
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0232 0.4307 0.4239
Brugia malayi steroid hormone receptor 0.0491 1 1
Brugia malayi Nuclear hormone receptor E75 0.0232 0.4307 0.4239
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0491 1 1
Brugia malayi Nuclear hormone receptor E75 0.0232 0.4307 0.4239
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0491 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0491 1 1
Schistosoma mansoni thyroid hormone receptor 0.0491 1 1
Brugia malayi nuclear receptor RXR 0.0232 0.4307 0.4239
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0232 0.4307 0.4239
Schistosoma mansoni nuclear receptor 0.0232 0.4307 0.4191
Brugia malayi nuclear hormone receptor 0.0232 0.4307 0.4239
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0491 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0232 0.4307 0.4191
Schistosoma mansoni RAR-like nuclear receptor 0.0491 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0232 0.4307 0.4239
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Brugia malayi Steroid receptor seven-up type 2 0.0491 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0259 0.4917 0.4917
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0232 0.4307 0.4239
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Brugia malayi conserved hypotetical protein 0.0232 0.4307 0.4239
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0491 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0491 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0491 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0491 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0491 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0259 0.4917 0.4856
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Echinococcus granulosus thyroid hormone receptor alpha 0.0232 0.4307 0.4239
Loa Loa (eye worm) hypothetical protein 0.0491 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0491 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0491 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0491 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0491 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0232 0.4307 0.4239
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0038 0.0059 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0232 0.4307 0.4307
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0259 0.4917 0.4917
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0232 0.4307 0.4239
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0491 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0491 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0491 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0232 0.4307 0.4191
Onchocerca volvulus 0.0491 1 1
Brugia malayi nuclear receptor NHR-88 0.0491 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Brugia malayi Nuclear hormone receptor-like 1 0.0259 0.4917 0.4856
Brugia malayi hypothetical protein 0.0259 0.4917 0.4856
Loa Loa (eye worm) hypothetical protein 0.0259 0.4917 0.4917
Loa Loa (eye worm) hypothetical protein 0.0232 0.4307 0.4307
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0491 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0491 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0491 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0491 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.0491 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0491 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 28 % Displacement of [3H]E1 from human placental cytosolic17beta-HSD1 at 1 uM after 10 mins by cell-free assay ChEMBL. 25259513
Inhibition (binding) = 56 % Displacement of [3H]E2 from human placental microsomal 17beta-HSD2 at 1 uM after 20 mins by cell-free assay ChEMBL. 25259513

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.