Detailed information for compound 1272744

Basic information

Technical information
  • TDR Targets ID: 1272744
  • Name: 2-methyl-1-(3-methylphenyl)-N-propylbenzimida zole-5-carboxamide
  • MW: 307.39 | Formula: C19H21N3O
  • H donors: 1 H acceptors: 2 LogP: 4.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNC(=O)c1ccc2c(c1)nc(n2c1cccc(c1)C)C
  • InChi: 1S/C19H21N3O/c1-4-10-20-19(23)15-8-9-18-17(12-15)21-14(3)22(18)16-7-5-6-13(2)11-16/h5-9,11-12H,4,10H2,1-3H3,(H,20,23)
  • InChiKey: MYIIIIXYQRXEKK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-1-(3-methylphenyl)-N-propyl-benzimidazole-5-carboxamide
  • 2-methyl-1-(3-methylphenyl)-N-propyl-5-benzimidazolecarboxamide
  • EU-0063227
  • Oprea1_651265
  • K783-0566
  • NCGC00139600-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative 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
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Treponema pallidum exodeoxyribonuclease (exoA) 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
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii FATC domain-containing protein 0.003 0.1598 1
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0022 0.0467 0.7943
Trypanosoma cruzi target of rapamycin kinase 3 0.0022 0.0467 0.292
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.1214 0.1287
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0467 0.292
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.0473 0.8042
Echinococcus granulosus zinc finger protein 0.0024 0.0717 0.0592
Brugia malayi Bromodomain containing protein 0.0046 0.3853 0.3552
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0022 0.0467 0.292
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0022 0.0467 0.0242
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0588 0.0127
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0473 0.2957
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3456 0.4427
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7437 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0588 0.0403
Entamoeba histolytica hypothetical protein 0.0043 0.3464 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0022 0.0467 0.7943
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0022 0.0467 0.0242
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0588 0.3677
Brugia malayi hypothetical protein 0.0043 0.3464 0.3144
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0467 0.0192
Schistosoma mansoni ap endonuclease 0.0023 0.0588 0.0731
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0022 0.0467 0.7943
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0588 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0894 0.0667
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0022 0.0467 0.0242
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.3464 0.4437
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.1015 0.6353
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0022 0.0467 0.0581
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0588 0.3677
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0588 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.3464 0.431
Echinococcus granulosus serine protein kinase ATM 0.003 0.1598 0.1826
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0467 0.292
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0588 0.5
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.1598 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.0467 0.292
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0022 0.0467 0.0242
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0294 0.0366
Loa Loa (eye worm) hypothetical protein 0.0052 0.4581 0.4769
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.0467 0.292
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0588 0.1068
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0588 0.1068
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.1214 0.1287
Entamoeba histolytica hypothetical protein 0.0043 0.3464 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0022 0.0467 0.0581
Schistosoma mansoni hypothetical protein 0.0025 0.0894 0.1112
Schistosoma mansoni ap endonuclease 0.0023 0.0588 0.0731
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0588 0.0327
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0294 0.0366
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7437 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0588 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.9283 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.4261 0.4413
Entamoeba histolytica hypothetical protein 0.003 0.1598 0.3776
Echinococcus multilocularis zinc finger protein 0.0024 0.0717 0.0592
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0588 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0588 0.0411
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0022 0.0467 0.292
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0294 0.0366
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0294 0.0366
Schistosoma mansoni zinc finger protein 0.0024 0.0717 0.0891
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0588 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.3464 0.431
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.3464 0.4437
Loa Loa (eye worm) hypothetical protein 0.0026 0.1015 0.0803
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.1598 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.1598 1
Entamoeba histolytica hypothetical protein 0.0043 0.3464 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0588 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3456 0.4427
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0588 0.3677
Leishmania major phosphatidylinositol 3-kinase, putative 0.0022 0.0467 0.7943
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.0467 0.292
Entamoeba histolytica hypothetical protein 0.0043 0.3464 1
Toxoplasma gondii exonuclease III APE 0.0023 0.0588 0.1068
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.0467 0.292
Brugia malayi PHD-finger family protein 0.003 0.161 0.1199
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.1598 0.1989
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0022 0.0467 0.7943
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.1598 0.1187
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0588 0.0411
Loa Loa (eye worm) hypothetical protein 0.0046 0.3864 0.3972
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0397 0.0114
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0588 0.5
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0467 0.0192
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.0467 0.292
Schistosoma mansoni bromodomain containing protein 0.0076 0.8037 1
Echinococcus multilocularis serine protein kinase ATM 0.003 0.1598 0.1826
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.1214 0.151

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.2643 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 5.3233 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10.4179 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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
Homo sapiens ChEMBL23
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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