Detailed information for compound 1995278

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 537.616 | Formula: C31H34F3N3O2
  • H donors: 2 H acceptors: 4 LogP: 6.56 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ncc(c(n1)C)NC(=O)c1ccc2c(c1)CC[C@H]1[C@]2(CC[C@](C1)(O)CCC(F)(F)F)Cc1ccccc1
  • InChi: 1S/C31H34F3N3O2/c1-20-27(19-35-21(2)36-20)37-28(38)24-9-11-26-23(16-24)8-10-25-18-29(39,13-15-31(32,33)34)12-14-30(25,26)17-22-6-4-3-5-7-22/h3-7,9,11,16,19,25,39H,8,10,12-15,17-18H2,1-2H3,(H,37,38)/t25-,29+,30+/m1/s1
  • InChiKey: XNVXVNJRQLVPBF-CPESWEKQSA-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 nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL No references
Homo sapiens interleukin 6 Starlite/ChEMBL No 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
Brugia malayi photoreceptor-specific nuclear receptor 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0009 1 1
Echinococcus granulosus FTZ F1 alpha 0.0009 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0009 1 1
Schistosoma mansoni coup transcription factor 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Brugia malayi steroid hormone receptor 0.0009 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0009 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0009 1 1
Schistosoma mansoni thyroid hormone receptor 0.0009 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0009 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0009 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0009 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0009 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0009 1 1
Onchocerca volvulus 0.0009 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0009 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0009 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0009 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0009 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0009 1 1
Schistosoma mansoni nuclear hormone receptor 0.0009 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0009 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0009 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0009 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0009 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0009 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0009 1 1
Schistosoma mansoni thyroid hormone receptor 0.0009 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0009 1 1
Brugia malayi nuclear receptor NHR-88 0.0009 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0009 1 1
Brugia malayi nuclear hormone receptor 0.0009 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0009 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0009 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0009 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0009 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0009 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0009 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0009 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0009 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0009 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0009 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.58 nM BindingDB_Patents: Fluorescence Polarization Ligand Binding Assay. The glucocorticoid receptor fluorescence polarization ligand binding (GRFP) assay is used to evaluate direct binding of testing compounds to full-length glucocorticoid (GR) protein. Reagents for this assay are purchased from Invitrogen in a test kit. A fluorescent labeled GR ligand is used as a fluorescent tracer and test compounds compete with the fluorescent tracer for GR binding. The change in polarization value in the presence of test compounds is due to binding of test compounds to GR and is used to determine IC50 and relative binding affinity of test compounds for GR. ChEMBL. No reference
IC50 (binding) = 291 nM Fluorescence Polarization Ligand Binding Assay BINDINGDB. No reference

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

No literature references available for this target.

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