Detailed information for compound 1542639

Basic information

Technical information
  • TDR Targets ID: 1542639
  • Name: 4-[[(1,3-dimethyl-2-oxobenzimidazol-5-yl)meth ylamino]methyl]benzoic acid
  • MW: 325.362 | Formula: C18H19N3O3
  • H donors: 2 H acceptors: 3 LogP: -0.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc(cc1)CNCc1ccc2c(c1)n(C)c(=O)n2C
  • InChi: 1S/C18H19N3O3/c1-20-15-8-5-13(9-16(15)21(2)18(20)24)11-19-10-12-3-6-14(7-4-12)17(22)23/h3-9,19H,10-11H2,1-2H3,(H,22,23)
  • InChiKey: NNVVSOYEEJOTBZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[(1,3-dimethyl-2-oxo-benzimidazol-5-yl)methylamino]methyl]benzoic acid
  • 4-[[(1,3-dimethyl-2-oxo-5-benzimidazolyl)methylamino]methyl]benzoic acid
  • 4-[[(2-keto-1,3-dimethyl-benzimidazol-5-yl)methylamino]methyl]benzoic acid
  • ASN 15389740
  • D272-0727
  • NCGC00141499-01
  • 4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylazaniumylmethyl]benzoate
  • 4-[(1,3-dimethyl-2-oxo-benzimidazol-5-yl)methylammoniomethyl]benzoate
  • 4-[(1,3-dimethyl-2-oxo-5-benzimidazolyl)methylammoniomethyl]benzoate
  • 4-[(2-keto-1,3-dimethyl-benzimidazol-5-yl)methylammoniomethyl]benzoate
  • 4-[(1,3-dimethyl-2-oxo-benzimidazol-5-yl)methylazaniumylmethyl]benzoate
  • ZINC04993753

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0052 0.112 0.112
Loa Loa (eye worm) hypothetical protein 0.0052 0.112 0.6596
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0032 0.0334
Echinococcus granulosus geminin 0.0191 0.6099 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1287 0.7579
Echinococcus multilocularis lysine specific demethylase 5A 0.004 0.0696 0.1141
Echinococcus multilocularis PHD finger protein rhinoceros 0.0033 0.0449 0.0736
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0301 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0654 0.3849
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0301 1 1
Echinococcus multilocularis geminin 0.0191 0.6099 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0039 0.0654 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0047 0.0957 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0033 0.0457 1
Mycobacterium ulcerans hypothetical protein 0.0052 0.112 0.112
Schistosoma mansoni ap endonuclease 0.0021 0.0032 0.0052
Entamoeba histolytica acyl-coA synthetase, putative 0.0052 0.112 1
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0301 1 1
Plasmodium vivax hypothetical protein, conserved 0.0033 0.0449 0.0418
Leishmania major 4-coumarate:coa ligase-like protein 0.0052 0.112 1
Echinococcus multilocularis peregrin 0.0033 0.0449 0.0736
Loa Loa (eye worm) hypothetical protein 0.0039 0.0654 0.3849
Brugia malayi AMP-binding enzyme family protein 0.0052 0.112 0.3591
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0039 0.0654 0.0654
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0032 0.0334
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0032 0.0103
Mycobacterium ulcerans acyl-CoA synthetase 0.0052 0.112 0.112
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0032 0.0052
Treponema pallidum hypothetical protein 0.0301 1 1
Leishmania major DNA polymerase eta, putative 0.0047 0.0957 0.8545
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0032 0.0032
Brugia malayi AMP-binding enzyme family protein 0.0052 0.112 0.3591
Schistosoma mansoni hypothetical protein 0.0033 0.0449 0.0736
Brugia malayi jmjC domain containing protein 0.0108 0.312 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0052 0.112 0.112
Echinococcus granulosus PHD finger protein rhinoceros 0.0033 0.0449 0.0736
Loa Loa (eye worm) jmjC domain-containing protein 0.004 0.0696 0.4095
Echinococcus granulosus dna polymerase eta 0.0047 0.0957 0.157
Onchocerca volvulus 0.0052 0.112 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0032 0.0286
Plasmodium falciparum phd finger protein, putative 0.0033 0.0449 0.0418
Echinococcus granulosus jumonji domain containing protein 0.0046 0.0909 0.149
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0696 0.1141
Brugia malayi Bromodomain containing protein 0.0033 0.0449 0.1438
Echinococcus granulosus peregrin 0.0033 0.0449 0.0736
Leishmania major 4-coumarate:coa ligase-like protein 0.0052 0.112 1
Echinococcus granulosus lysine specific demethylase 5A 0.004 0.0696 0.1141
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0032 0.5
Schistosoma mansoni hypothetical protein 0.0191 0.6099 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0032 0.0286
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0052 0.112 0.112
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0032 0.0188
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0052 0.112 0.112
Schistosoma mansoni jumonji/arid domain-containing protein 0.004 0.0696 0.1141
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.0957 0.3069
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0032 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0654 0.3849
Plasmodium falciparum acyl-CoA synthetase 0.0039 0.0654 0.0624
Plasmodium vivax acyl-CoA synthetase, putative 0.0039 0.0654 0.0624
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0037 0.0579 0.0579
Schistosoma mansoni jumonji domain containing protein 0.0086 0.233 0.382
Schistosoma mansoni hypothetical protein 0.0191 0.6099 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0033 0.0449 0.0736
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0449 0.98
Schistosoma mansoni DNA polymerase eta 0.0047 0.0957 0.157
Mycobacterium ulcerans acyl-CoA synthetase 0.0052 0.112 0.112
Entamoeba histolytica acyl-CoA synthetase, putative 0.0052 0.112 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.112 0.6596
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0037 0.0579 0.0579
Brugia malayi jmjC domain containing protein 0.004 0.0696 0.223
Loa Loa (eye worm) hypothetical protein 0.0033 0.0449 0.2641
Trypanosoma cruzi DNA polymerase eta, putative 0.0047 0.0957 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0052 0.112 0.112
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0301 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0039 0.0654 0.0654
Entamoeba histolytica acyl-CoA synthetase, putative 0.0052 0.112 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0957 0.5636
Echinococcus multilocularis jumonji domain containing protein 0.0046 0.0909 0.149
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0037 0.0579 0.0579
Loa Loa (eye worm) hypothetical protein 0.0052 0.112 0.6596
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0108 0.312 0.5116
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0037 0.0579 0.0579
Loa Loa (eye worm) hypothetical protein 0.0039 0.0654 0.3849
Leishmania major DNA polymerase eta, putative 0.0033 0.0457 0.408
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0032 0.0334
Echinococcus multilocularis dna polymerase eta 0.0047 0.0957 0.157
Trypanosoma cruzi DNA polymerase eta, putative 0.0033 0.0457 0.4775
Loa Loa (eye worm) PHD-finger family protein 0.0033 0.0449 0.2641
Leishmania major 4-coumarate:coa ligase-like protein 0.0052 0.112 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0052 0.112 0.112
Loa Loa (eye worm) hypothetical protein 0.0039 0.0654 0.3849
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0032 0.0713
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0108 0.312 0.5116
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0032 0.0052
Giardia lamblia PHD finger protein 15 0.0033 0.0449 1
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0032 1
Schistosoma mansoni ap endonuclease 0.0021 0.0032 0.0052
Brugia malayi AMP-binding enzyme family protein 0.0052 0.112 0.3591
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.1699 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0032 0.0032
Brugia malayi PHD-finger family protein 0.0033 0.0449 0.1438
Toxoplasma gondii PHD-finger domain-containing protein 0.0033 0.0449 0.98
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0052 0.112 0.112

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5012 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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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