Detailed information for compound 411686

Basic information

Technical information
  • TDR Targets ID: 411686
  • Name: 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1 ,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-m ethylpentan-2-ol
  • MW: 427.432 | Formula: C22H25F4NO3
  • H donors: 1 H acceptors: 1 LogP: 5.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(CC(C(F)(F)F)(CN1CCOc2c1cccc2)O)(C)C)F
  • InChi: 1S/C22H25F4NO3/c1-20(2,16-12-15(23)8-9-18(16)29-3)13-21(28,22(24,25)26)14-27-10-11-30-19-7-5-4-6-17(19)27/h4-9,12,28H,10-11,13-14H2,1-3H3
  • InChiKey: IDCRMONFSJJBMN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxy-phenyl)-4-methyl-pentan-2-ol
  • 2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-pentanol

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 nuclear receptor subfamily 3, group C, member 2 Starlite/ChEMBL References
Homo sapiens progesterone 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

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 25 % Inhibition of IL1-stimulated IL6 production in HFF cells relative to dexamethasone ChEMBL. 17181172
Efficacy (functional) = 25 % Inhibition of IL1-stimulated IL6 production in HFF cells relative to dexamethasone ChEMBL. 17181172
IC50 (binding) = 15 nM Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay ChEMBL. 17181172
IC50 (binding) = 15 nM Inhibition of tetramethylrhodamine labeled dexamethosone binding to GR by FP assay ChEMBL. 17181172
IC50 (binding) = 310 nM Inhibition of tetramethylrhodamine labeled dexamethosone binding to MR by FP assay ChEMBL. 17181172
IC50 (binding) = 310 nM Inhibition of tetramethylrhodamine labeled dexamethosone binding to MR by FP assay ChEMBL. 17181172
IC50 (functional) = 600 nM Inhibition of IL1-stimulated IL6 production in HFF cells ChEMBL. 17181172
IC50 (functional) = 600 nM Inhibition of IL1-stimulated IL6 production in HFF cells ChEMBL. 17181172
IC50 (binding) = 640 nM Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay ChEMBL. 17181172
IC50 (binding) = 640 nM Inhibition of tetramethylrhodamine labeled RU486 binding to PR by FP assay ChEMBL. 17181172
Ratio IC50 (binding) < 50 Ratio of IC50 for GR to PR ChEMBL. 17181172

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17181172

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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