Detailed information for compound 1241447

Basic information

Technical information
  • TDR Targets ID: 1241447
  • Name: 4-[(2-methylbenzoyl)amino]-N-(3-methylphenyl) piperidine-1-carboxamide
  • MW: 351.442 | Formula: C21H25N3O2
  • H donors: 2 H acceptors: 2 LogP: 3.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)NC(=O)N1CCC(CC1)NC(=O)c1ccccc1C
  • InChi: 1S/C21H25N3O2/c1-15-6-5-8-18(14-15)23-21(26)24-12-10-17(11-13-24)22-20(25)19-9-4-3-7-16(19)2/h3-9,14,17H,10-13H2,1-2H3,(H,22,25)(H,23,26)
  • InChiKey: UCCAOTTUKXFNMK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-methylphenyl)-4-[[(2-methylphenyl)-oxomethyl]amino]-1-piperidinecarboxamide
  • N-(3-methylphenyl)-4-[(2-methylphenyl)carbonylamino]piperidine-1-carboxamide
  • ZINC04400845
  • SMR000006265
  • 4-(2-Methyl-benzoylamino)-piperidine-1-carboxylic acid m-tolylamide
  • ASN 06235163
  • MLS000032582

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0366 0.0747
Loa Loa (eye worm) beta-lactamase 0.0043 0.0332 0.0638
Mycobacterium leprae Probable transmembrane transport protein 0.0249 0.2076 0.8249
Schistosoma mansoni ap endonuclease 0.002 0.0132 0.0268
Mycobacterium tuberculosis Conserved protein 0.0043 0.0332 0.0234
Loa Loa (eye worm) hypothetical protein 0.0043 0.0332 0.0638
Brugia malayi beta-lactamase family protein 0.0043 0.0332 0.0638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0366 0.0747
Echinococcus multilocularis carbonic anhydrase 0.029 0.2418 0.4906
Echinococcus multilocularis cpg binding protein 0.0032 0.0235 0.044
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0043 0.0047
Onchocerca volvulus 0.0043 0.0332 0.1759
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0043 0.0047
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0007 0.002 0.004
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0406 0.34 0.3826
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0043 0.0047
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0043 0.0087
Mycobacterium ulcerans beta-lactamase 0.0043 0.0332 0.0203
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0043 0.0047
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2317 0.2558
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0021 0.0002
Echinococcus multilocularis carbonic anhydrase 0.029 0.2418 0.4906
Onchocerca volvulus 0.0216 0.1792 1
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0007 0.002 0.004
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.029 0.2418 0.4906
Entamoeba histolytica carbonic anhydrase, putative 0.0293 0.2446 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0332 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0021 0.0002
Leishmania major carbonic anhydrase family protein, putative 0.0293 0.2446 0.4846
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0583 0.4908 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0132 0.0229
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0021 0.0002
Loa Loa (eye worm) hypothetical protein 0.0043 0.0332 0.0638
Loa Loa (eye worm) hypothetical protein 0.0043 0.0332 0.0638
Trichomonas vaginalis esterase, putative 0.0043 0.0332 0.0312
Echinococcus multilocularis carbonic anhydrase 0.029 0.2418 0.4906
Schistosoma mansoni hypothetical protein 0.029 0.2418 0.4927
Loa Loa (eye worm) hypothetical protein 0.029 0.2418 0.4906
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0043 0.0047
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.029 0.2418 0.4906
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0043 0.0047
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0132 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0332 0.0638
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0021 0.0002
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.029 0.2418 0.4906
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0021 0.0002
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0332 0.0234
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0021 0.0002
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0043 0.0047
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0366 0.0709
Trichomonas vaginalis helicase, putative 0.0007 0.0021 0.0002
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0332 0.0312
Brugia malayi N-terminal motif family protein 0.0191 0.158 0.3192
Echinococcus granulosus cpg binding protein 0.0032 0.0235 0.044
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.029 0.2418 0.4906
Brugia malayi CXXC zinc finger family protein 0.003 0.022 0.041
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0332 0.0638
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0043 0.0047
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0021 0.0002
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0043 0.0047
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0366 0.0709
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0021 0.0002
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0034 0.0254 0.048
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.029 0.2418 0.4906
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0043 0.0047
Trypanosoma brucei carbonic anhydrase-like protein 0.0583 0.4908 1
Schistosoma mansoni dishevelled 0.0009 0.0043 0.0087
Echinococcus multilocularis carbonic anhydrase II 0.0583 0.4908 1
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0034 0.0254 0.0892
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0332 0.0234
Schistosoma mansoni camp-dependent rap1 guanine-nucleotide exchange factor 0.0006 0.0017 0.0035
Echinococcus granulosus carbonic anhydrase 0.029 0.2418 0.4906
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0332 0.0234
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0332 0.0234
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0132 0.0229
Schistosoma mansoni ras GTP exchange factor 0.0007 0.002 0.004
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0583 0.4908 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0021 0.0002
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0021 0.0002
Echinococcus granulosus carbonic anhydrase 0.029 0.2418 0.4906
Schistosoma mansoni cpg binding protein 0.0032 0.0235 0.0479
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0583 0.4908 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.029 0.2418 0.4906
Schistosoma mansoni carbonic anhydrase 0.029 0.2418 0.4927
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0027 0.0015
Onchocerca volvulus Putative sulfate transporter 0.0216 0.1792 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0132 0.0229
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0064 0.0509 0.1037
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0332 0.0676
Loa Loa (eye worm) hypothetical protein 0.0009 0.0043 0.0047
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0021 0.0002
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0043 0.0047
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0027 0.0015
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0021 0.0002
Brugia malayi hypothetical protein 0.0009 0.0043 0.0047
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0583 0.4908 1
Brugia malayi beta-lactamase family protein 0.0043 0.0332 0.0638
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0043 0.0047
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0027 0.0015
Schistosoma mansoni carbonic anhydrase 0.0293 0.2446 0.4985
Schistosoma mansoni carbonic anhydrase-related 0.029 0.2418 0.4927
Loa Loa (eye worm) CXXC zinc finger family protein 0.003 0.022 0.041
Onchocerca volvulus 0.0043 0.0332 0.1759
Trichomonas vaginalis conserved hypothetical protein 0.1184 1 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0191 0.158 0.8802
Onchocerca volvulus 0.003 0.022 0.1131
Plasmodium vivax sulfate transporter, putative 0.0034 0.0254 0.6145
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0332 0.0203
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0366 0.0747
Loa Loa (eye worm) hypothetical protein 0.0191 0.158 0.3192
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0132 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0043 0.0047
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0027 0.0055
Loa Loa (eye worm) carbonic anhydrase 3 0.0583 0.4908 1
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0034 0.0254 0.0125
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0293 0.2446 1
Plasmodium falciparum inorganic anion exchanger, inorganic anion antiporter 0.0034 0.0254 0.0538
Mycobacterium tuberculosis Conserved protein 0.0043 0.0332 0.0234
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1028 0.8676 1
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0043 0.0129
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0043 0.0047
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0366 0.0709
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0043 0.0087
Trypanosoma cruzi Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0034 0.0254 0.048
Onchocerca volvulus 0.0043 0.0332 0.1759
Schistosoma mansoni dishevelled 0.0009 0.0043 0.0087
Schistosoma mansoni cpg binding protein 0.003 0.022 0.0449
Schistosoma mansoni cpg binding protein 0.0032 0.0235 0.0479
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0132 0.0112
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0132 0.5
Mycobacterium tuberculosis Conserved protein 0.0043 0.0332 0.0234
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0332 0.0312
Loa Loa (eye worm) hypothetical protein 0.0043 0.0332 0.0638
Toxoplasma gondii ABC1 family protein 0.0043 0.0332 0.1217
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.045 0.1717
Chlamydia trachomatis sulfate transporter 0.0034 0.0254 0.5
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0043 0.0047
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0132 0.0229
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0332 0.0234
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0332 0.0312
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0332 0.0312
Leishmania major hypothetical protein, conserved 0.0043 0.0332 0.0419
Plasmodium falciparum carbonic anhydrase 0.029 0.2418 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0332 0.0234
Mycobacterium ulcerans transmembrane carbonic anhydrase, SulP 0.0034 0.0254 0.0125
Mycobacterium ulcerans hypothetical protein 0.0043 0.0332 0.0203
Brugia malayi beta-lactamase 0.0043 0.0332 0.0638
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0332 0.0638
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0249 0.2076 0.2276
Brugia malayi DIX domain containing protein 0.0009 0.0043 0.0047
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0332 0.0638
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0007 0.002 0.004
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0366 0.0709
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0042 0.0045
Mycobacterium ulcerans integral membrane transporter 0.0034 0.0254 0.0125
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0332 0.0638
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0332 0.0638
Onchocerca volvulus 0.0009 0.0043 0.0129
Toxoplasma gondii hypothetical protein 0.029 0.2418 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0027 0.0015
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0132 0.0112
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0332 0.0234
Trichomonas vaginalis conserved hypothetical protein 0.1184 1 1
Mycobacterium ulcerans carbonic anhydrase 0.0293 0.2446 0.2346
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0583 0.4908 1
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0043 0.0087
Echinococcus granulosus carbonic anhydrase II 0.0583 0.4908 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0366 0.0709
Echinococcus granulosus carbonic anhydrase 0.029 0.2418 0.4906
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0132 0.0229
Loa Loa (eye worm) hypothetical protein 0.0009 0.0043 0.0047
Loa Loa (eye worm) hypothetical protein 0.0009 0.0043 0.0047
Schistosoma mansoni ap endonuclease 0.002 0.0132 0.0268
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0021 0.0002
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0043 0.0047
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0583 0.4908 1
Schistosoma mansoni carbonic anhydrase-related 0.029 0.2418 0.4927
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0021 0.0002
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0043 0.0047
Mycobacterium ulcerans lipase LipD 0.0043 0.0332 0.0203
Schistosoma mansoni carbonic anhydrase-related 0.029 0.2418 0.4927
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0021 0.0002
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0043 0.0047
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0332 0.0638
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0007 0.002 0.004
Loa Loa (eye worm) hypothetical protein 0.029 0.2418 0.4906
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0332 0.0312
Loa Loa (eye worm) hypothetical protein 0.0043 0.0332 0.0638
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0332 0.0203
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0137 0.1122 0.1159
Brugia malayi hypothetical protein 0.0009 0.0043 0.0047
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0021 0.0002
Leishmania major carbonic anhydrase-like protein 0.0583 0.4908 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0332 0.0419
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0332 0.0676
Toxoplasma gondii exonuclease III APE 0.002 0.0132 0.0374
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0366 0.0709
Trypanosoma brucei Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative 0.0034 0.0254 0.0257
Loa Loa (eye worm) hypothetical protein 0.029 0.2418 0.4906
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0132 0.046
Schistosoma mansoni dep domain containing protein 0.0009 0.0043 0.0087
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0021 0.0002
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0132 0.0229
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0583 0.4908 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 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

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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