Detailed information for compound 218394

Basic information

Technical information
  • TDR Targets ID: 218394
  • Name: (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)ph enyl]-2-hydroxy-2-methylpropanamide
  • MW: 351.119 | Formula: C12H10BrF3N2O2
  • H donors: 2 H acceptors: 3 LogP: 2.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: BrC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)C#N)(O)C
  • InChi: 1S/C12H10BrF3N2O2/c1-11(20,6-13)10(19)18-8-3-2-7(5-17)9(4-8)12(14,15)16/h2-4,20H,6H2,1H3,(H,18,19)/t11-/m0/s1
  • InChiKey: JSZFXNCCDXABCT-NSHDSACASA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-propanamide
  • (2R)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Androgen 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
Brugia malayi hypothetical protein 0.0036 0.0977 0.2265
Echinococcus granulosus jun protein 0.0085 0.4311 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0167 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.0977 0.5
Brugia malayi bZIP transcription factor family protein 0.0085 0.4311 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0977 0.3034
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0167 1 1
Onchocerca volvulus 0.0067 0.3059 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.0977 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0167 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0977 0.2265
Echinococcus multilocularis jun protein 0.0085 0.4311 1
Entamoeba histolytica hypothetical protein 0.0036 0.0977 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0977 0.3034
Loa Loa (eye worm) hypothetical protein 0.0082 0.4152 1
Schistosoma mansoni jun-related protein 0.0069 0.3218 1
Mycobacterium leprae Conserved hypothetical protein 0.0022 0 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0167 1 1
Brugia malayi hypothetical protein 0.0067 0.3059 0.7094
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0167 1 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0022 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0085 0.4311 1
Entamoeba histolytica hypothetical protein 0.0036 0.0977 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0977 0.2265
Mycobacterium leprae putative cytochrome p450 0.0022 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0085 0.4311 1
Schistosoma mansoni hypothetical protein 0.0069 0.3218 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.1 Inhibition of [3H]-mibolerone binding to cytosolic androgen receptor of rat ventral prostrate ChEMBL. 15715462
Log Ki (binding) = 8.1 Inhibition of [3H]-mibolerone binding to cytosolic androgen receptor of rat ventral prostrate ChEMBL. 15715462
Relative binding affinity (binding) = 1.47 Binding affinity against cytosolic androgen receptor from ventral prostate of rats using [3H]-MIB competitive binding assay (relative to dihydro testosterone) ChEMBL. 15239655
Relative binding affinity (binding) = 1.47 Binding affinity against cytosolic androgen receptor from ventral prostate of rats using [3H]-MIB competitive binding assay (relative to dihydro testosterone) ChEMBL. 15239655

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

2 literature references were collected for this gene.

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