TDR Targets

Basic information

Technical information

TDR Targets ID: 433027
Name: 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl )methyl]benzimidazole-4-carbonitrile
MW: 381.326 | Formula: C21H11F4N3
H donors: 0 H acceptors: 2 LogP: 4.82 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc2c1nc(n2Cc1c(F)cccc1F)c1c(F)cccc1F
InChi: 1S/C21H11F4N3/c22-14-5-2-6-15(23)13(14)11-28-18-9-1-4-12(10-26)20(18)27-21(28)19-16(24)7-3-8-17(19)25/h1-9H,11H2
InChiKey: SAIBQXSSSPUXRN-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-4-benzimidazolecarbonitrile
1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)benzimidazole-4-carbonitrile

Targets

Known targets for this compound

No curated genes were found associated with this compound

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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	target of rapamycin kinase 3	0.063	0.0461	0.1491
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.063	0.0461	0.0461
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0511	0.0261	0.5666
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0396	0.0068	0.1478
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0511	0.0261	0.5666
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.063	0.0461	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Loa Loa (eye worm)	hypothetical protein	0.0396	0.0068	0.1478
Trypanosoma cruzi	hypothetical protein, conserved	0.2197	0.3089	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	conserved hypothetical protein	0.0396	0.0068	0.1478
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.063	0.0461	0.1491
Toxoplasma gondii	target of rapamycin (TOR), putative	0.063	0.0461	1
Toxoplasma gondii	FATC domain-containing protein	0.0511	0.0261	0.4915
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Giardia lamblia	GTOR	0.063	0.0461	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.063	0.0461	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.039	0.0058	0.0187
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.063	0.0461	0.0461
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Echinococcus granulosus	serine protein kinase ATM	0.0511	0.0261	0.0261
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0511	0.0261	0.4915
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.063	0.0461	1
Entamoeba histolytica	hypothetical protein	0.0511	0.0261	0.5666
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.632	1	1
Loa Loa (eye worm)	hypothetical protein	0.039	0.0058	0.1254
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Leishmania major	hypothetical protein, conserved	0.2319	0.3292	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.063	0.0461	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.063	0.0461	0.0461
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.063	0.0461	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0511	0.0261	0.5666
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.063	0.0461	1
Echinococcus multilocularis	serine protein kinase ATM	0.0511	0.0261	0.0261
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0511	0.0261	0.0845
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.063	0.0461	0.1491
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.063	0.0461	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.063	0.0461	0.0461
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.063	0.0461	0.1491
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.063	0.0461	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.063	0.0461	0.1491

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.43 uM	Antiviral activity against HIV1 infected CEM cells	ChEMBL.	17663538
IC50 (binding)		Inhibition of HIV1 NL4-3 reverse transcriptase	ChEMBL.	17663538
IC50 (binding)	0	Inhibition of HIV1 NL4-3 reverse transcriptase	ChEMBL.	17663538
TC50 (ADMET)	= 26.7 uM	Toxicity against CEM cells	ChEMBL.	17663538
TC50 (ADMET)	= 26.7 uM	Toxicity against CEM cells	ChEMBL.	17663538

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: CHEMBL388694
PubChem: 9864701

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 433027