TDR Targets

Basic information

Technical information

TDR Targets ID: 433029
Name: 2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl )methyl]-N'-hydroxybenzimidazole-4-carboximid amide
MW: 414.356 | Formula: C21H14F4N4O
H donors: 2 H acceptors: 2 LogP: 3.97 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=N)c1cccc2c1nc(n2Cc1c(F)cccc1F)c1c(F)cccc1F
InChi: 1S/C21H14F4N4O/c22-13-5-2-6-14(23)12(13)10-29-17-9-1-4-11(20(26)28-30)19(17)27-21(29)18-15(24)7-3-8-16(18)25/h1-9,30H,10H2,(H2,26,28)
InChiKey: HYBZCGXOOZKLTM-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

2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-N'-hydroxy-benzimidazole-4-carboxamidine
2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-N'-hydroxy-4-benzimidazolecarboxamidine
2-(2,6-difluorophenyl)-1-[(2,6-difluorophenyl)methyl]-N'-hydroxy-benzimidazole-4-carboximidamide
1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-N'-hydroxy-benzimidazole-4-carboxamidine

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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0035	0.0043	0.07
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0304	0.4601
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0184	0.0611	1
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.0048	0.0596
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0048	0.0596
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0184	0.0611	0.057
Onchocerca volvulus		0.0035	0.0043	0.8906
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.0048	0.0092
Mycobacterium ulcerans	lipase LipD	0.0037	0.0048	1
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0035	0.0043	0.07
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0035	0.0043	0.07
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0184	0.0611	0.057
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0035	0.0043	0.012
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0116	0.0349	0.5399
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0184	0.0611	1
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.0048	0.0596
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0068	0.0169	0.0371
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0035	0.0043	0.07
Loa Loa (eye worm)	phosphatidylinositol 3	0.0035	0.0043	0.07
Entamoeba histolytica	protein kinase rad3, putative	0.0104	0.0304	0.4979
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0086	0.0043
Giardia lamblia	GTOR	0.0184	0.0611	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.0048	0.0596
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0048	0.0786
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0048	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0035	0.0043	0.07
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0304	0.4601
Plasmodium falciparum	phosphatidylinositol 4-kinase	0.0035	0.0043	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0086	0.0762
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0035	0.0043	0.07
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0035	0.0043	0.07
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0304	0.4979
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0104	0.0304	0.0262
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Toxoplasma gondii	FATC domain-containing protein	0.0104	0.0304	0.4601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0043	0.07
Trichomonas vaginalis	conserved hypothetical protein	0.008	0.0214	0.3017
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0184	0.0611	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0035	0.0043	0.07
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Toxoplasma gondii	ABC1 family protein	0.0037	0.0048	0.0092
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0086	0.0762
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0104	0.0304	0.4979
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0048	0.0092
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0035	0.0043	0.07
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0048	0.0786
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0086	0.0043
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0048	1
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0104	0.0304	0.4979
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0043	0.07
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0169	0.2764
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0035	0.0043	0.07
Leishmania major	phosphatidylinositol 4-kinase, putative	0.0035	0.0043	0.012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0035	0.0043	0.07
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0184	0.0611	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0104	0.0304	0.4601
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0184	0.0611	0.1673
Loa Loa (eye worm)	phosphatidylinositol 3	0.0035	0.0043	0.07
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0304	0.4601
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0035	0.0043	0.07
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0035	0.0043	0.07
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0116	0.0349	0.5399
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0048	0.0092
Leishmania major	hypothetical protein, conserved	0.0959	0.3573	1
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0035	0.0043	0.012
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0048	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0304	0.4601
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0184	0.0611	0.1709
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0048	0.0015
Loa Loa (eye worm)	hypothetical protein	0.008	0.0214	0.3505
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0184	0.0611	0.1673
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0035	0.0043	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0048	0.0786
Plasmodium falciparum	phosphatidylinositol 3- and 4-kinase, putative	0.0035	0.0043	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.0043	0.07
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0048	0.0092
Loa Loa (eye worm)	hypothetical protein	0.0116	0.0349	0.5721
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0184	0.0611	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.0169	0.2219
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.0048	0.0596
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0184	0.0611	0.1673
Brugia malayi	FAT domain containing protein	0.008	0.0214	0.3505
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0048	0.0596
Onchocerca volvulus		0.0035	0.0043	0.8906
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0086	0.0043
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Entamoeba histolytica	hypothetical protein	0.0104	0.0304	0.4979
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Trichomonas vaginalis	conserved hypothetical protein	0.0116	0.0349	0.5399
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0048	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0048	0.0786
Trypanosoma cruzi	hypothetical protein, conserved	0.0924	0.3437	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0304	0.4601
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0184	0.0611	0.1709
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0048	0.0786
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0035	0.0043	0.0531
Onchocerca volvulus		0.0037	0.0048	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0048	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.0048	0.0596
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0184	0.0611	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0184	0.0611	0.1709
Brugia malayi	beta-lactamase family protein	0.0037	0.0048	0.0786
Loa Loa (eye worm)	phosphatidylinositol 3	0.0035	0.0043	0.07
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0048	0.0005
Leishmania major	hypothetical protein, conserved	0.0037	0.0048	0.0134
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0184	0.0611	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0184	0.0611	0.1709
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0048	0.0092
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0048	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.0048	0.0092
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0184	0.0611	1
Trichomonas vaginalis	esterase, putative	0.0037	0.0048	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0104	0.0304	0.4979
Echinococcus granulosus	serine protein kinase ATM	0.0104	0.0304	0.0262
Loa Loa (eye worm)	phosphatidylinositol 3	0.0035	0.0043	0.07
Trypanosoma cruzi	target of rapamycin kinase 3	0.0184	0.0611	0.1673
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0048	1
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0048	0.0786
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Leishmania major	phosphatidylinositol kinase, putative	0.0035	0.0043	0.012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.0169	0.2219
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0304	0.4601
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0035	0.0043	0.07
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0304	0.4601
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0043	0.8906
Mycobacterium tuberculosis	Conserved protein	0.0037	0.0048	0.0596
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0184	0.0611	1
Brugia malayi	beta-lactamase	0.0037	0.0048	0.0786
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0086	0.1408
Entamoeba histolytica	hypothetical protein	0.0035	0.0043	0.07
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0104	0.0304	0.4601
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0184	0.0611	1
Entamoeba histolytica	phosphatidylinositol 3-kinase 3, putative	0.0035	0.0043	0.07
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0104	0.0304	0.077
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0048	0.0786
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0086	0.0043
Entamoeba histolytica	hypothetical protein	0.0035	0.0043	0.07
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0104	0.0304	0.4601
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0035	0.0043	0.07
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0086	0.0762
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.0048	0.0092
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.008	0.0214	0.0172
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.0048	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.008	0.0214	0.0172
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0086	0.1408
Onchocerca volvulus		0.0037	0.0048	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0184	0.0611	0.1709
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0035	0.0043	0.012
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0035	0.0043	0.07
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.0048	0.0596
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0184	0.0611	0.057
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0048	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0048	0.0786
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0104	0.0304	0.4601
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0184	0.0611	0.1673
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0184	0.0611	0.057
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0184	0.0611	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0104	0.0304	0.077
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.2642	1	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0048	0.0786
Leishmania major	hypothetical protein, unknown function	0.0035	0.0043	0.012
Onchocerca volvulus		0.0037	0.0048	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0184	0.0611	1
Schistosoma mansoni	hypothetical protein	0.008	0.0214	0.3017
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0048	0.0786
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0048	0.0005
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0184	0.0611	1
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0035	0.0043	0.07
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0104	0.0304	0.0262
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0184	0.0611	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0043	0.07
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.0048	0.0596
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0184	0.0611	1
Echinococcus multilocularis	serine protein kinase ATM	0.0104	0.0304	0.0262
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0235	0.0805	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0116	0.0349	0.5399

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 0.19 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)	= 23.1 uM	Toxicity against CEM cells	ChEMBL.	17663538
TC50 (ADMET)	= 23.1 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: CHEMBL244145
PubChem: 22482482

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 433029