Detailed information for compound 1207539

Basic information

Technical information
  • TDR Targets ID: 1207539
  • Name: N-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl) benzimidazole-5-carboxamide
  • MW: 379.815 | Formula: C21H15ClFN3O
  • H donors: 1 H acceptors: 2 LogP: 4.6 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)n1cnc2c1ccc(c2)C(=O)NCc1ccccc1Cl
  • InChi: 1S/C21H15ClFN3O/c22-18-7-2-1-4-15(18)12-24-21(27)14-8-9-20-19(10-14)25-13-26(20)17-6-3-5-16(23)11-17/h1-11,13H,12H2,(H,24,27)
  • InChiKey: ZBXHAUBBEKSTIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(2-chlorophenyl)methyl]-1-(3-fluorophenyl)-5-benzimidazolecarboxamide
  • N-(2-chlorobenzyl)-1-(3-fluorophenyl)benzimidazole-5-carboxamide
  • Oprea1_444710
  • K894-0657
  • NCGC00140969-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Brugia malayi latrophilin 2 splice variant baaae 0.0104 0.0675 0.0669
Trypanosoma cruzi cytochrome P450, putative 0.0663 0.4698 1
Echinococcus granulosus cytochrome P450 2K1 0.0443 0.3118 0.5879
Echinococcus granulosus microtubule associated protein 2 0.0747 0.5304 1
Leishmania major cytochrome p450-like protein 0.0443 0.3118 0.6583
Loa Loa (eye worm) cytochrome P450 0.0443 0.3118 0.3114
Toxoplasma gondii TIM10 family protein, putative 0.0101 0.0651 0.2089
Brugia malayi MH2 domain containing protein 0.0118 0.078 0.0774
Echinococcus granulosus survival motor neuron protein 1 0.0244 0.1682 0.3171
Brugia malayi cytochrome P450 0.0443 0.3118 0.3114
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0443 0.3118 0.6583
Echinococcus multilocularis expressed protein 0.0101 0.0651 0.1096
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0006 0.001
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0254 0.0479
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0006 0.0012
Schistosoma mansoni survival motor neuron protein 0.005 0.0285 0.0538
Schistosoma mansoni hypothetical protein 0.0036 0.0184 0.0348
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0184 0.031
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0443 0.3118 0.6583
Schistosoma mansoni mitochondrial import inner membrane translocase subunit tim10 0.0101 0.0651 0.1228
Brugia malayi Cytochrome P450 family protein 0.0663 0.4698 0.4695
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0443 0.3118 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0006 0.001
Toxoplasma gondii exonuclease III APE 0.002 0.0074 0.0237
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0071 0.0442 0.0833
Schistosoma mansoni hypothetical protein 0.0104 0.0675 0.1272
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0074 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0443 0.3118 1
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0085 0.0542 0.0536
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0074 1
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0357 0.0674
Loa Loa (eye worm) hypothetical protein 0.0244 0.1682 0.1677
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.0085 0.0542 0.0912
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0254 0.0479
Echinococcus multilocularis GPCR, family 2 0.0048 0.0273 0.046
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0085 0.0542 0.0536
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.078 0.0774
Echinococcus granulosus transcription factor Dp 1 0.0041 0.0225 0.0424
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0443 0.3118 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0074 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0006 0.001
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0443 0.3118 1
Echinococcus multilocularis survival motor neuron protein 1 0.0244 0.1682 0.283
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0285 0.0279
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0443 0.3118 0.6583
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0254 0.0479
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0443 0.3118 0.6583
Loa Loa (eye worm) transport to inner mitochondrial membrane family member 0.0101 0.0651 0.0646
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0006 0.0012
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0836 0.5944 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0443 0.3118 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0074 0.0068
Brugia malayi Mitochondrial import inner membrane translocase subunit TIM10 0.0101 0.0651 0.0646
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0006 0.0012
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0443 0.3118 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0254 0.0248
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0443 0.3118 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0443 0.3118 1
Trypanosoma brucei cytochrome P450, putative 0.0663 0.4698 1
Mycobacterium leprae putative cytochrome p450 0.0443 0.3118 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0074 1
Loa Loa (eye worm) hypothetical protein 0.0219 0.1507 0.1502
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM10, putative 0.0101 0.0651 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0006 0.0012
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0254 0.0479
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0006 0.0012
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0443 0.3118 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0254 0.0479
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0443 0.3118 0.6583
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0048 0.0273 0.046
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0006 0.001
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.0085 0.0542 0.1738
Loa Loa (eye worm) cytochrome P450 family protein 0.0663 0.4698 0.4695
Entamoeba histolytica hypothetical protein 0.0036 0.0184 0.4173
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0443 0.3118 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.0442 0.0795
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0443 0.3118 0.6583
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0074 0.0068
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0443 0.3118 1
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0443 0.3118 0.6583
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0443 0.3118 0.6583
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0443 0.3118 0.6583
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0443 0.3118 1
Echinococcus granulosus tumor protein p63 0.0408 0.2865 0.5401
Leishmania major cytochrome p450-like protein 0.0663 0.4698 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0006 0.001
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.0085 0.0542 0.8321
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0443 0.3118 0.6583
Brugia malayi Calcitonin receptor-like protein seb-1 0.0152 0.1021 0.1015
Loa Loa (eye worm) hypothetical protein 0.006 0.0357 0.0351
Entamoeba histolytica hypothetical protein 0.0036 0.0184 0.4173
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0006 0.0012
Loa Loa (eye worm) CYP4Cod1 0.0663 0.4698 0.4695
Brugia malayi Latrophilin receptor protein 2 0.0048 0.0273 0.0267
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0071 0.0442 0.0436
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0443 0.3118 0.6583
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0074 0.1674
Leishmania major cytochrome p450-like protein 0.0443 0.3118 0.6583
Loa Loa (eye worm) hypothetical protein 0.0104 0.0675 0.0669
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0443 0.3118 0.6583
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0006 0.0012
Loa Loa (eye worm) hypothetical protein 0.0085 0.0542 0.0536
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0006 0.001
Schistosoma mansoni hypothetical protein 0.0048 0.0273 0.0515
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0048 0.0273 0.0515
Schistosoma mansoni hypothetical protein 0.0048 0.0273 0.0515
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0443 0.3118 1
Brugia malayi Cytochrome P450 family protein 0.0443 0.3118 0.3114
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0443 0.3118 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0071 0.0442 0.0743
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.0442 0.0795
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0074 0.0139
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0254 0.0427
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0006 0.0012
Schistosoma mansoni hypothetical protein 0.0048 0.0273 0.0515
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0443 0.3118 0.6583
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0184 0.0348
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0006 0.001
Schistosoma mansoni hypothetical protein 0.0443 0.3118 0.5879
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0071 0.0442 1
Brugia malayi hypothetical protein 0.0077 0.0482 0.0477
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0006 0.0012
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0443 0.3118 0.6583
Loa Loa (eye worm) cytochrome P450 family protein 0.1399 1 1
Schistosoma mansoni hypothetical protein 0.005 0.0285 0.0538
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0071 0.0442 0.0795
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0006 0.0012
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0443 0.3118 0.6583
Schistosoma mansoni cytochrome P450 0.0443 0.3118 0.5879
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0071 0.0442 0.0436
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0048 0.0273 0.046
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0085 0.0542 0.8321
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0443 0.3118 1
Schistosoma mansoni coup transcription factor 0.0011 0.0006 0.0012
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0071 0.0442 0.0833
Loa Loa (eye worm) hypothetical protein 0.0048 0.0273 0.0267
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0006 0.0012
Echinococcus multilocularis transcription factor Dp 1 0.0041 0.0225 0.0379
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0663 0.4698 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0443 0.3118 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0443 0.3118 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0006 0.0012
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.078 0.0774
Echinococcus multilocularis tumor protein p63 0.0408 0.2865 0.482
Brugia malayi Cytochrome P450 family protein 0.0663 0.4698 0.4695
Echinococcus granulosus GPCR family 2 0.0048 0.0273 0.0515
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0006 0.0012
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0006 0.0012
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0443 0.3118 0.6583
Entamoeba histolytica hypothetical protein 0.0036 0.0184 0.4173
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0443 0.3118 0.6583
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0443 0.3118 0.6583
Loa Loa (eye worm) cytochrome P450 family protein 0.0663 0.4698 0.4695
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0184 0.0348
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0085 0.0542 0.0536
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0006 0.0012
Brugia malayi hypothetical protein 0.0244 0.1682 0.1677
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0006 0.0012
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0074 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0254 0.0248
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0006 0.0012
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0443 0.3118 0.6583
Toxoplasma gondii mitochondrial import inner membrane translocase subunit TIM10, putative 0.0101 0.0651 0.2089
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0071 0.0442 0.0795
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM10, putative 0.0101 0.0651 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0074 0.1135
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0443 0.3118 0.6583
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0152 0.1021 0.1015
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0152 0.1021 0.1015
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0443 0.3118 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0048 0.0273 0.0267
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0048 0.0273 0.0515
Onchocerca volvulus 0.006 0.0357 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0254 0.0427
Schistosoma mansoni hypothetical protein 0.0048 0.0273 0.0515
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0443 0.3118 0.6583
Brugia malayi hypothetical protein 0.0077 0.0482 0.0477
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0006 0.0012
Echinococcus multilocularis 0.0443 0.3118 0.5246
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0443 0.3118 0.6583
Echinococcus multilocularis microtubule associated protein 2 0.0747 0.5304 0.8924
Trypanosoma cruzi cytochrome P450, putative 0.0663 0.4698 1
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0006 0.0012
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0443 0.3118 0.6583
Entamoeba histolytica hypothetical protein 0.0036 0.0184 0.4173
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0443 0.3118 0.6583
Onchocerca volvulus 0.005 0.0285 0.7947
Loa Loa (eye worm) hypothetical protein 0.0152 0.1021 0.1015
Echinococcus granulosus expressed protein 0.0101 0.0651 0.1228
Schistosoma mansoni hypothetical protein 0.0085 0.0542 0.1022
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0443 0.3118 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0443 0.3118 1
Schistosoma mansoni microtubule-associated protein tau 0.0747 0.5304 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0048 0.0273 0.0267
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0074 0.1135
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0443 0.3118 0.6583
Brugia malayi hypothetical protein 0.0036 0.0184 0.0178
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0006 0.0012
Schistosoma mansoni ap endonuclease 0.002 0.0074 0.0139
Toxoplasma gondii cytochrome p450 superfamily protein 0.0443 0.3118 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0006 0.0012
Mycobacterium leprae Conserved hypothetical protein 0.0443 0.3118 0.5
Schistosoma mansoni ap endonuclease 0.002 0.0074 0.0139
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0006 0.001
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0074 0.0124
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0006 0.001

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0079 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference

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

No literature references available for this target.

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