Detailed information for compound 1454408

Basic information

Technical information
  • TDR Targets ID: 1454408
  • Name: 2-(benzimidazol-1-yl)-N-[di(phenyl)methyl]ace tamide
  • MW: 341.406 | Formula: C22H19N3O
  • H donors: 1 H acceptors: 2 LogP: 4.07 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1cnc2c1cccc2)NC(c1ccccc1)c1ccccc1
  • InChi: 1S/C22H19N3O/c26-21(15-25-16-23-19-13-7-8-14-20(19)25)24-22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,16,22H,15H2,(H,24,26)
  • InChiKey: OZHSHJIUIMWVGI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1-benzimidazolyl)-N-[di(phenyl)methyl]acetamide
  • 2-(benzimidazol-1-yl)-N-[di(phenyl)methyl]ethanamide
  • MLS000565203
  • SMR000152434

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trypanosoma congolense cytochrome P450, putative 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
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytochrome P450 56 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
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytochrome P450 556 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
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
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family 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
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0043 0.0814 0.1551
Toxoplasma gondii ABC1 family protein 0.0043 0.0814 0.1551
Brugia malayi Cytochrome P450 family protein 0.0028 0.0195 0.0371
Leishmania major hypothetical protein, conserved 0.0043 0.0814 0.1551
Plasmodium falciparum basic transcription factor 3b, putative 0.0157 0.5249 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0814 0.5
Entamoeba histolytica transcription factor BTF3, putative 0.0157 0.5249 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0814 0.1551
Brugia malayi beta-lactamase family protein 0.0043 0.0814 0.1551
Trichomonas vaginalis conserved hypothetical protein 0.0157 0.5249 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0814 0.0814
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.1586 0.3022
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0814 0.0814
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.0195 0.239
Mycobacterium ulcerans beta-lactamase 0.0043 0.0814 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0814 0.1551
Leishmania major cytochrome p450-like protein 0.0028 0.0195 0.0371
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0814 0.1551
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0814 0.0814
Loa Loa (eye worm) hypothetical protein 0.0043 0.0814 0.1551
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0814 0.0814
Toxoplasma gondii NAC domain-containing protein 0.0157 0.5249 1
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0814 0.0814
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0195 0.0371
Schistosoma mansoni transcription factor btf3 0.0157 0.5249 1
Onchocerca volvulus 0.0043 0.0814 0.5
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0814 0.0814
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0814 0.1551
Loa Loa (eye worm) hypothetical protein 0.0043 0.0814 0.1551
Leishmania major basic transcription factor 3a, putative 0.0157 0.5249 1
Trichomonas vaginalis conserved hypothetical protein 0.0157 0.5249 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0814 0.5
Trypanosoma brucei transcription factor BTF3, putative 0.0157 0.5249 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0814 0.1551
Brugia malayi beta-NAC-like protein 0.0157 0.5249 1
Entamoeba histolytica hypothetical protein 0.0157 0.5249 1
Brugia malayi beta-lactamase family protein 0.0043 0.0814 0.1551
Mycobacterium tuberculosis Conserved protein 0.0043 0.0814 0.0814
Plasmodium vivax basic transcription factor 3b, putative 0.0157 0.5249 1
Brugia malayi Cytochrome P450 family protein 0.0028 0.0195 0.0371
Loa Loa (eye worm) ICD-1 protein 0.0157 0.5249 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0814 0.1551
Mycobacterium tuberculosis Conserved protein 0.0043 0.0814 0.0814
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0195 0.0371
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0195 0.0371
Loa Loa (eye worm) hypothetical protein 0.0043 0.0814 0.1551
Loa Loa (eye worm) beta-lactamase 0.0043 0.0814 0.1551
Trypanosoma cruzi transcription factor btf3, putative 0.0157 0.5249 1
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0195 0.0371
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0814 1
Brugia malayi beta-lactamase 0.0043 0.0814 0.1551
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0195 0.0371
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0814 0.1551
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0814 0.1551
Echinococcus multilocularis transcription factor btf3 0.0157 0.5249 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0814 0.1551
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0814 0.1551
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0814 0.0814
Mycobacterium ulcerans hypothetical protein 0.0043 0.0814 1
Onchocerca volvulus 0.0043 0.0814 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0 0.5
Onchocerca volvulus 0.0043 0.0814 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0814 0.1551
Mycobacterium ulcerans lipase LipD 0.0043 0.0814 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0814 0.1551
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0814 0.1551
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0195 0.0371
Trichomonas vaginalis conserved hypothetical protein 0.0157 0.5249 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0814 0.1551
Brugia malayi Cytochrome P450 family protein 0.0063 0.1586 0.3022
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0814 0.1551
Trypanosoma cruzi transcription factor btf3, putative 0.0157 0.5249 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0814 0.1551
Mycobacterium tuberculosis Conserved protein 0.0043 0.0814 0.0814
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0814 0.1551
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0814 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0814 0.1551
Echinococcus granulosus transcription factor btf3 0.0157 0.5249 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 7.079457844 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 7.943282347 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 15.84893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 19.95262315 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.3162 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.6964 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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