Detailed information for compound 791936

Basic information

Technical information
  • TDR Targets ID: 791936
  • Name: N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimi dazol-5-yl)-2-ethoxybenzamide
  • MW: 408.493 | Formula: C23H28N4O3
  • H donors: 1 H acceptors: 2 LogP: 3.07 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(c(=O)n2C)C
  • InChi: 1S/C23H28N4O3/c1-4-30-21-11-7-6-10-16(21)22(28)24-17-14-19-20(26(3)23(29)25(19)2)15-18(17)27-12-8-5-9-13-27/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3,(H,24,28)
  • InChiKey: UDDDZMASUOKSDC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[1,3-dimethyl-2-oxo-6-(1-piperidyl)benzimidazol-5-yl]-2-ethoxy-benzamide
  • N-[1,3-dimethyl-2-oxo-6-(1-piperidyl)-5-benzimidazolyl]-2-ethoxybenzamide
  • 2-ethoxy-N-(2-keto-1,3-dimethyl-6-piperidino-benzimidazol-5-yl)benzamide
  • N-(1,3-dimethyl-2-oxo-6-piperidin-1-yl-benzimidazol-5-yl)-2-ethoxy-benzamide
  • C301-5893
  • NCGC00107506-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus 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
Trypanosoma cruzi aminopeptidase, putative 0.0023 0.0093 0.1491
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0067 0.062 0.062
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2881 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0247 0.0247
Onchocerca volvulus 0.0036 0.0247 0.0482
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.1223 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0067 0.062 1
Plasmodium falciparum thioredoxin reductase 0.0046 0.0365 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0537 0.1594
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0229 0.0692
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0023 0.0093 0.2533
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0043 0.0337 0.5441
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0067 0.062 0.062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0093 0.028
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0023 0.0093 0.028
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0067 0.062 0.062
Loa Loa (eye worm) hypothetical protein 0.0043 0.0334 0.0866
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0093 0.028
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0058 0.0927
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.026 0.0786
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0247 0.0247
Loa Loa (eye worm) hypothetical protein 0.0043 0.0334 0.0866
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0067 0.062 0.062
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0023 0.0093 0.0093
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0043 0.0337 0.5441
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0023 0.0093 0.1491
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0229 0.0692
Loa Loa (eye worm) phosphatidylinositol 3 0.0043 0.0337 0.0878
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0023 0.0093 0.1491
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0023 0.0093 0.1491
Plasmodium vivax glutathione reductase, putative 0.0046 0.0365 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0043 0.0334 0.0334
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0537 0.0537
Toxoplasma gondii aminopeptidase n, putative 0.0023 0.0093 0.2533
Brugia malayi hypothetical protein 0.0067 0.062 0.2153
Trypanosoma cruzi target of rapamycin kinase 3 0.0035 0.0229 0.3696
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0023 0.0093 0.2533
Loa Loa (eye worm) hypothetical protein 0.0159 0.1757 0.5971
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0035 0.0229 0.3696
Trypanosoma cruzi Aminopeptidase M1, putative 0.0067 0.062 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0247 0.0247
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0124 0.0374
Entamoeba histolytica aminopeptidase, putative 0.0067 0.062 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0183 0.2043 0.6997
Plasmodium vivax SET domain protein, putative 0.0036 0.0247 0.6773
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0067 0.062 0.1876
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0229 0.0692
Brugia malayi glutathione reductase 0.0046 0.0365 0.1268
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0247 0.6773
Echinococcus granulosus aminopeptidase N 0.0226 0.2571 0.2571
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0043 0.0337 0.5441
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0337 0.1021
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0023 0.0093 0.1491
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0231 0.0231
Onchocerca volvulus 0.006 0.0537 0.1383
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0093 0.0282
Giardia lamblia GTOR 0.0043 0.0337 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0023 0.0093 0.0093
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0201 0.0609
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0229 0.0692
Brugia malayi TATA binding protein associated factor 0.0023 0.0093 0.0321
Echinococcus multilocularis aminopeptidase N 0.0226 0.2571 0.2571
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0201 0.0609
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0023 0.0093 0.0093
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0018 0.0027 0.0434
Loa Loa (eye worm) aminopeptidase N 0.0067 0.062 0.1893
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0337 0.1021
Onchocerca volvulus 0.0067 0.062 0.1642
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0043 0.0337 0.0337
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0067 0.062 0.062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0229 0.0692
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0023 0.0093 0.0093
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0124 0.0374
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0093 0.0282
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0043 0.0337 0.0337
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0035 0.0229 0.3696
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0247 0.0247
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0067 0.062 0.1876
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0203 0.2285 0.7864
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0121 0.0365
Brugia malayi Pre-SET motif family protein 0.0036 0.0247 0.0859
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.1081 0.8837
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0023 0.0093 0.0093
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0023 0.0093 0.2533
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0067 0.062 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0124 0.0374
Toxoplasma gondii target of rapamycin (TOR), putative 0.0032 0.0201 0.5514
Brugia malayi hypothetical protein 0.0023 0.0093 0.0321
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0067 0.062 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0043 0.0337 0.1021
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.1081 0.8837
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0043 0.0334 0.5386
Mycobacterium ulcerans aminopeptidase N PepN 0.0023 0.0093 0.1491
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.1223 1
Treponema pallidum NADH oxidase 0.0016 0 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0067 0.062 0.062
Brugia malayi Peptidase family M1 containing protein 0.0226 0.2571 0.8925
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0023 0.0093 0.1491
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0365 0.0365
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0247 0.0247
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0043 0.0337 0.5441
Mycobacterium ulcerans aminopeptidase N PepN 0.0067 0.062 1
Onchocerca volvulus 0.0286 0.3305 1
Trypanosoma cruzi aminopeptidase, putative 0.0067 0.062 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0067 0.062 0.062
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.1081 0.8837
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0043 0.0337 0.5441
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0067 0.062 0.062
Echinococcus granulosus tumor protein p63 0.0408 0.4798 0.4798
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0043 0.0334 0.0334
Brugia malayi Peptidase family M1 containing protein 0.0067 0.062 0.2153
Trypanosoma brucei trypanothione reductase 0.0046 0.0365 0.5887
Schistosoma mansoni aminopeptidase A (M01 family) 0.0023 0.0093 0.0093
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0201 0.0609
Echinococcus granulosus leukotriene A 4 hydrolase 0.0023 0.0093 0.0093
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.4798 0.4798
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0365 0.0365
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.2881 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.1223 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0247 0.0555
Onchocerca volvulus 0.0226 0.2571 0.7715
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0201 0.0609
Toxoplasma gondii aminopeptidase N protein 0.0023 0.0093 0.2533
Brugia malayi Peptidase family M1 containing protein 0.0023 0.0093 0.0321
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0023 0.0093 0.2533
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0163 0.0492
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0365 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0043 0.0337 0.5441
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0067 0.062 0.062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0201 0.0609
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0247 0.0247
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0043 0.0337 0.1171
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0067 0.062 0.062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0201 0.0609
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0201 0.0609
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0043 0.0337 0.0337
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0247 0.0247
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0067 0.062 0.062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0093 0.0282
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.1223 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0067 0.062 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0067 0.062 1
Brugia malayi Thioredoxin reductase 0.0046 0.0365 0.1268
Mycobacterium tuberculosis Probable reductase 0.0104 0.1081 0.8837
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0365 0.0978
Trypanosoma brucei aminopeptidase, putative 0.0023 0.0093 0.1491
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.1081 0.8837
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.1081 0.8837
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0067 0.062 1
Leishmania major trypanothione reductase 0.0046 0.0365 0.5887
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0067 0.062 0.062
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0093 0.028
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0046 0.0365 0.2985
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0023 0.0093 0.1491
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0093 0.0282
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3305 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0121 0.0365
Toxoplasma gondii aminopeptidase N, putative 0.0023 0.0093 0.2533
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0365 0.5887
Plasmodium falciparum glutathione reductase 0.0046 0.0365 1
Loa Loa (eye worm) glutathione reductase 0.0046 0.0365 0.0978
Toxoplasma gondii thioredoxin reductase 0.0046 0.0365 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0151 0.0457

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 6.3096 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 12.5893 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) = 15.8489 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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