Detailed information for compound 931221

Basic information

Technical information
  • TDR Targets ID: 931221
  • Name: N-[4-[2-[[2-fluoro-5-(trifluoromethyl)phenyl] amino]-1-methylbenzimidazol-5-yl]oxypyridin-2 -yl]acetamide
  • MW: 459.396 | Formula: C22H17F4N5O2
  • H donors: 2 H acceptors: 3 LogP: 4.27 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1nccc(c1)Oc1ccc2c(c1)nc(n2C)Nc1cc(ccc1F)C(F)(F)F
  • InChi: 1S/C22H17F4N5O2/c1-12(32)28-20-11-15(7-8-27-20)33-14-4-6-19-18(10-14)30-21(31(19)2)29-17-9-13(22(24,25)26)3-5-16(17)23/h3-11H,1-2H3,(H,29,30)(H,27,28,32)
  • InChiKey: ZWEATXDGZUTATR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]-1-methyl-benzimidazol-5-yl]oxy-2-pyridyl]acetamide
  • N-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]-1-methyl-5-benzimidazolyl]oxy]-2-pyridyl]acetamide
  • N-[4-[2-[[2-fluoro-5-(trifluoromethyl)phenyl]amino]-1-methyl-benzimidazol-5-yl]oxypyridin-2-yl]ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens B-Raf proto-oncogene, serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus granulosus raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Brugia malayi Raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
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
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 0.0215 0.0902 0.5
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.0601 0.0601
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 0.0215 0.0902 0.5
Schistosoma mansoni serine/threonine protein kinase 0.2216 1 1
Trichomonas vaginalis STE family protein kinase 0.0215 0.0902 0.5
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.2216 1 1
Trichomonas vaginalis STE family protein kinase 0.0215 0.0902 0.5
Echinococcus granulosus MAP kinase activated protein kinase 2 0.2216 1 1
Trypanosoma brucei mitogen-activated protein kinase kinase 5 0.0215 0.0902 0.5
Echinococcus granulosus dual specificity mitogen activated protein 0.0215 0.0902 0.0902
Echinococcus multilocularis dual specificity mitogen activated protein 0.0215 0.0902 0.0902
Brugia malayi Raf kinase 0.0253 0.1074 0.1074
Trichomonas vaginalis STE family protein kinase 0.0215 0.0902 0.5
Schistosoma mansoni protein kinase 0.0215 0.0902 0.0902
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 0.0215 0.0902 0.0902
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase 0.0215 0.0902 0.0902
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.1116 0.1116
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.1116 0.1116
Giardia lamblia Kinase, STE STE20 0.0215 0.0902 0.5
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.2216 1 1
Loa Loa (eye worm) raf kinase 0.026 0.111 0.111
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.1116 0.1116

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.09 uM Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based assay ChEMBL. 25221654
IC50 (binding) = 0.001 uM Inhibition of BRAF V600E mutant (unknown origin) ChEMBL. 25221654

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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