Detailed information for compound 1943822

Basic information

Technical information
  • TDR Targets ID: 1943822
  • Name: N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-meth yl-5-[2-(4-methyl-3H-imidazol-2-yl)pyridin-4- yl]oxybenzimidazol-2-amine
  • MW: 482.433 | Formula: C24H18F4N6O
  • H donors: 2 H acceptors: 3 LogP: 5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1Nc1nc2c(n1C)ccc(c2)Oc1ccnc(c1)c1ncc([nH]1)C)C(F)(F)F
  • InChi: 1S/C24H18F4N6O/c1-13-12-30-22(31-13)20-11-16(7-8-29-20)35-15-4-6-21-19(10-15)33-23(34(21)2)32-18-9-14(24(26,27)28)3-5-17(18)25/h3-12H,1-2H3,(H,30,31)(H,32,33)
  • InChiKey: RECKFDASWBRPIB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(4-methyl-3H-imidazol-2-yl)-4-pyridyl]oxy]benzimidazol-2-amine
  • N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[[2-(4-methyl-3H-imidazol-2-yl)-4-pyridyl]oxy]-2-benzimidazolamine
  • [2-fluoro-5-(trifluoromethyl)phenyl]-[1-methyl-5-[[2-(4-methyl-3H-imidazol-2-yl)-4-pyridyl]oxy]benzimidazol-2-yl]amine
  • N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-5-[2-(4-methyl-3H-imidazol-2-yl)pyridin-4-yl]oxy-benzimidazol-2-amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens B-Raf proto-oncogene, serine/threonine kinase Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative Get druggable targets OG5_130459 All targets in OG5_130459
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0661 1
Brugia malayi Raf kinase 0.0253 0.9213 0.9202
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0252 0.0204
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0253 0.0119
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.1729 0.1615
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0253 0.2236
Echinococcus multilocularis GPCR, family 2 0.0018 0.0252 0.0204
Brugia malayi isocitrate dehydrogenase 0.0018 0.0253 0.0119
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0661 1
Leishmania major hypothetical protein, conserved 0.0029 0.0661 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0661 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0252 0.0204
Schistosoma mansoni hypothetical protein 0.0013 0.0058 0.0061
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0252 0.0118
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0253 0.2236
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0661 1
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0253 0.0119
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0252 0.0118
Brugia malayi hypothetical protein 0.0018 0.0274 0.014
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.1729 0.1615
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0253 0.0205
Schistosoma mansoni hypothetical protein 0.0039 0.1045 0.1093
Echinococcus granulosus GPCR family 2 0.0018 0.0252 0.0204
Schistosoma mansoni serine/threonine protein kinase 0.0262 0.9562 1
Schistosoma mansoni hypothetical protein 0.0018 0.0252 0.0264
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0253 0.0265
Loa Loa (eye worm) hypothetical protein 0.0029 0.0661 0.0532
Loa Loa (eye worm) hypothetical protein 0.0018 0.0252 0.0118
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0253 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.4743 0.4671
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 0.9562 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0661 1
Brugia malayi hypothetical protein 0.0029 0.0661 0.0532
Schistosoma mansoni hypothetical protein 0.0018 0.0252 0.0264
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0253 0.2236
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0661 1
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.4743 0.4671
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0253 0.0205
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0253 0.2236
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0253 0.0205
Loa Loa (eye worm) hypothetical protein 0.0057 0.1729 0.1615
Loa Loa (eye worm) hypothetical protein 0.0039 0.1045 0.0922
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.0136 0.5
Echinococcus granulosus raf serine:threonine protein kinase 0.0262 0.9562 1
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.5234 0.5169
Schistosoma mansoni hypothetical protein 0.0018 0.0252 0.0264
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.1729 0.1615
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0253 0.2236
Loa Loa (eye worm) raf kinase 0.026 0.9513 0.9506
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0252 0.0204
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0252 0.0204
Schistosoma mansoni hypothetical protein 0.0018 0.0252 0.0264
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0252 0.0118
Brugia malayi MH2 domain containing protein 0.0135 0.4743 0.4671
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0253 0.0205
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.1045 0.0922
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0253 0.0205
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0661 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0253 0.0205

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.62 uM Inhibition of B-RAF V600E mutant in human SK-MEL-28 cells assessed as phosphorylation of ERK ChEMBL. 26396681
IC50 (functional) = 0.74 uM Antiproliferative activity against human SK-MEL-28 cells harboring B-RAF V600E mutant ChEMBL. 26396681
IC50 (ADMET) = 3.4 uM Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate ChEMBL. 26396681

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 26396681

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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