Detailed information for compound 164609

Basic information

Technical information
  • TDR Targets ID: 164609
  • Name: N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]- 2-methylphenyl]-2-hydroxy-3,5-bis(trifluorome thyl)benzamide
  • MW: 547.277 | Formula: C24H14Cl2F6N2O2
  • H donors: 2 H acceptors: 3 LogP: 7.69 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(cc(c1O)C(F)(F)F)C(F)(F)F)c1ccc(cc1)Cl
  • InChi: 1S/C24H14Cl2F6N2O2/c1-11-6-15(17(10-33)12-2-4-14(25)5-3-12)19(26)9-20(11)34-22(36)16-7-13(23(27,28)29)8-18(21(16)35)24(30,31)32/h2-9,17,35H,1H3,(H,34,36)
  • InChiKey: IHWKMPCGSBTHSP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[5-chloro-4-[(4-chlorophenyl)-cyano-methyl]-2-methyl-phenyl]-2-hydroxy-3,5-bis(trifluoromethyl)benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bacillus subtilis (strain 168) KinA/Spo0F (sporulation kinase A/sporulation initiation phosphotransferase F) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB Get druggable targets OG5_127115 All targets in OG5_127115
Chlamydia trachomatis two component regulatory system sensor histidine kinase Get druggable targets OG5_127115 All targets in OG5_127115
Mycobacterium ulcerans two component system membrane associated sensor kinase Get druggable targets OG5_127115 All targets in OG5_127115
Mycobacterium ulcerans two component sensor histidine kinase PrrB Get druggable targets OG5_127115 All targets in OG5_127115
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB Get druggable targets OG5_127115 All targets in OG5_127115
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
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0114 0.1723 0.5
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0023 0.0096 0.5
Schistosoma mansoni cytochrome b 0.0574 1 0.5
Toxoplasma gondii cytochrome b 0.0574 1 0.5
Trichomonas vaginalis sensory transduction histidine kinase bacterial, putative 0.0023 0.0096 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase PrrB 0.0099 0.1449 1
Toxoplasma gondii apocytochrome b, putative 0.0574 1 0.5
Plasmodium vivax cytochrome b 0.0574 1 0.5
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0099 0.1449 1
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0574 1 1
Echinococcus granulosus cytochrome B 0.0574 1 0.5
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0023 0.0096 0.0096
Trichomonas vaginalis sensor histidine kinase, putative 0.0023 0.0096 0.5
Plasmodium falciparum cytochrome b 0.0574 1 0.5
Trichomonas vaginalis receptor histidine kinase, putative 0.0023 0.0096 0.5
Trichomonas vaginalis two component sensor and regulator histidine kinase bacteria, putative 0.0023 0.0096 0.5
Loa Loa (eye worm) cytochrome b 0.0574 1 0.5
Trichomonas vaginalis receptor histidine kinase, putative 0.0023 0.0096 0.5
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0099 0.1449 1
Schistosoma mansoni cytochrome b 0.0574 1 0.5
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0099 0.1449 1
Trichomonas vaginalis sensory transduction histidine kinase, putative 0.0023 0.0096 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9 uM Inhibition of autophosphorylation of the two-component signal transduction system kinase was measured using the KinA/Spo0F regulatory system of B. subtilis. ChEMBL. 9685233
IC50 (functional) = 9 uM Inhibition of autophosphorylation of the two-component signal transduction system kinase was measured using the KinA/Spo0F regulatory system of B. subtilis. ChEMBL. 9685233

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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