TDR Targets

Basic information

Technical information

TDR Targets ID: 987427
Name: N-methyl-4-[[2-(phenylamino)-3H-benzimidazol- 5-yl]oxy]pyridine-2-carboxamide
MW: 359.381 | Formula: C20H17N5O2
H donors: 3 H acceptors: 3 LogP: 3.43 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CNC(=O)c1nccc(c1)Oc1ccc2c(c1)nc([nH]2)Nc1ccccc1
InChi: 1S/C20H17N5O2/c1-21-19(26)18-12-15(9-10-22-18)27-14-7-8-16-17(11-14)25-20(24-16)23-13-5-3-2-4-6-13/h2-12H,1H3,(H,21,26)(H2,23,24,25)
InChiKey: LJXIZYBXHYANCP-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

N-methyl-4-[[2-(phenylamino)-3H-benzimidazol-5-yl]oxy]-2-pyridinecarboxamide
N-methyl-4-[[2-(phenylamino)-3H-benzimidazol-5-yl]oxy]picolinamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	Raf-1 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
Schistosoma mansoni	serine/threonine protein kinase	Get druggable targets OG5_130459	All targets in OG5_130459
Loa Loa (eye worm)	raf kinase	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
Echinococcus granulosus	raf serine:threonine protein 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 japonicum	ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative	Get druggable targets OG5_130459	All targets in OG5_130459
Brugia malayi	Raf 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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Echinococcus multilocularis	conserved hypothetical protein	0.0271	0.9932	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0017	0.0188	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0188	0.019
Brugia malayi	hypothetical protein	0.0018	0.0208	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1443	0.1443
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Onchocerca volvulus		0.0091	0.3036	0.5
Brugia malayi	hypothetical protein	0.0027	0.0583	0.0436
Onchocerca volvulus		0.0091	0.3036	0.5
Entamoeba histolytica	hypothetical protein	0.0039	0.1034	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.013	0.453	0.4646
Echinococcus granulosus	raf serine:threonine protein kinase	0.0262	0.9583	1
Schistosoma mansoni	peroxidasin	0.0091	0.3036	0.3036
Loa Loa (eye worm)	animal heme peroxidase	0.0091	0.3036	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Onchocerca volvulus		0.0091	0.3036	0.5
Echinococcus granulosus	peroxidasin	0.0091	0.3036	0.3168
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0583	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Entamoeba histolytica	hypothetical protein	0.0039	0.1034	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0091	0.3036	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0583	1
Schistosoma mansoni	hypothetical protein	0.0039	0.1034	0.1034
Onchocerca volvulus	Chorion peroxidase homolog	0.0091	0.3036	0.5
Echinococcus multilocularis	peroxidasin	0.0091	0.3036	0.3057
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0583	0.1239
Loa Loa (eye worm)	MH2 domain-containing protein	0.013	0.453	0.4646
Onchocerca volvulus	Peroxidase homolog	0.0091	0.3036	0.5
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0017	0.0188	0.0188
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.1034	0.1079
Brugia malayi	Animal haem peroxidase family protein	0.0091	0.3036	0.3149
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.1034	0.1034
Brugia malayi	Animal haem peroxidase family protein	0.0091	0.3036	0.3149
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0583	0.0422
Schistosoma mansoni	peroxidasin	0.0091	0.3036	0.3036
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1443	0.1506
Leishmania major	hypothetical protein, conserved	0.0027	0.0583	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Loa Loa (eye worm)	blistered cuticle protein 3	0.0091	0.3036	0.3047
Loa Loa (eye worm)	raf kinase	0.026	0.9534	1
Schistosoma mansoni	hypothetical protein	0.01	0.337	0.337
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1443	0.1343
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1443	0.1443
Schistosoma mansoni	hypothetical protein	0.0185	0.6628	0.6628
Echinococcus multilocularis	conserved hypothetical protein	0.0271	0.9932	1
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0188	0.019
Echinococcus multilocularis	isocitrate dehydrogenase	0.0017	0.0188	0.019
Echinococcus granulosus	geminin	0.0185	0.6628	0.6917
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1443	0.1443
Brugia malayi	hypothetical protein	0.0091	0.3036	0.3149
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0583	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.1034	0.1041
Schistosoma mansoni	serine/threonine protein kinase	0.0262	0.9583	0.9583
Brugia malayi	Animal haem peroxidase family protein	0.0091	0.3036	0.3149
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0017	0.0188	0.019
Loa Loa (eye worm)	animal heme peroxidase	0.0091	0.3036	0.3047
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1443	0.1453
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0017	0.0188	0.019
Onchocerca volvulus	Dual oxidase homolog	0.0091	0.3036	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.0091	0.3036	0.3047
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0017	0.0188	0.0197
Brugia malayi	MH2 domain containing protein	0.013	0.453	0.4801
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1443	0.1453
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Schistosoma mansoni	hypothetical protein	0.0185	0.6628	0.6628
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1443	0.1388
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0583	1
Entamoeba histolytica	hypothetical protein	0.0039	0.1034	0.5
Brugia malayi	Blistered cuticle protein 3	0.0091	0.3036	0.3149
Brugia malayi	hypothetical protein	0.0039	0.1034	0.0935
Brugia malayi	Peroxidasin	0.0091	0.3036	0.3149
Echinococcus multilocularis	raf serine:threonine protein kinase	0.0262	0.9583	0.9648
Trypanosoma brucei	RNA helicase, putative	0.01	0.337	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1443	0.1506
Onchocerca volvulus	Peroxidase homolog	0.0091	0.3036	0.5
Loa Loa (eye worm)	TKL/RAF/RAF protein kinase	0.0148	0.5228	0.5393
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0583	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0583	1
Onchocerca volvulus	Peroxidasin homolog	0.0091	0.3036	0.5
Echinococcus multilocularis	geminin	0.0185	0.6628	0.6673
Loa Loa (eye worm)	animal heme peroxidase	0.0091	0.3036	0.3047
Loa Loa (eye worm)	hypothetical protein	0.0091	0.3036	0.3047
Brugia malayi	Animal haem peroxidase family protein	0.0091	0.3036	0.3149
Brugia malayi	Animal haem peroxidase family protein	0.0091	0.3036	0.3149
Entamoeba histolytica	hypothetical protein	0.0039	0.1034	0.5
Brugia malayi	Raf kinase	0.0253	0.9232	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.5 uM	Inhibition of C-Raf by ELISA	ChEMBL.	18942827

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

ChEMBL: CHEMBL486739

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 987427