Detailed information for compound 286892

Basic information

Technical information
  • TDR Targets ID: 286892
  • Name: N-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)- 1H-benzimidazole-4-carboxamide
  • MW: 338.404 | Formula: C19H22N4O2
  • H donors: 2 H acceptors: 2 LogP: 2.44 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1nc2c([nH]1)cccc2C(=O)NCCN(C)C
  • InChi: 1S/C19H22N4O2/c1-23(2)12-11-20-19(24)15-5-4-6-16-17(15)22-18(21-16)13-7-9-14(25-3)10-8-13/h4-10H,11-12H2,1-3H3,(H,20,24)(H,21,22)
  • InChiKey: BLUWJJYWHKIIPE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 ulcerans acyl-CoA synthetase 0.0025 0.149 1
Schistosoma mansoni Smad4 0.0009 0.0104 0.0404
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Schistosoma mansoni smad 0.0009 0.0104 0.0404
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0957 0.0957
Loa Loa (eye worm) hypothetical protein 0.0025 0.149 0.149
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.149 1
Onchocerca volvulus 0.0025 0.149 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.149 0.149
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.149 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.149 1
Brugia malayi MH1 domain containing protein 0.0009 0.0104 0.0104
Loa Loa (eye worm) transcription factor SMAD2 0.0125 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0104 0.0104
Brugia malayi AMP-binding enzyme family protein 0.0025 0.149 0.149
Entamoeba histolytica hypothetical protein 0.0038 0.2581 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0957 0.0957
Brugia malayi MH1 domain containing protein 0.0009 0.0104 0.0104
Loa Loa (eye worm) hypothetical protein 0.0025 0.149 0.149
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.149 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.149 1
Brugia malayi MH2 domain containing protein 0.0009 0.0104 0.0104
Schistosoma mansoni hypothetical protein 0.0038 0.2581 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 1 1
Schistosoma mansoni smad1 5 8 and 0.0009 0.0104 0.0404
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.2581 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0957 0.6421
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0957 0.5
Mycobacterium ulcerans hypothetical protein 0.0025 0.149 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.2581 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0104 0.0404
Loa Loa (eye worm) hypothetical protein 0.0019 0.0957 0.0957
Loa Loa (eye worm) hypothetical protein 0.0019 0.0957 0.0957
Echinococcus multilocularis smad 0.0009 0.0104 0.0404
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.149 0.5772
Entamoeba histolytica hypothetical protein 0.0038 0.2581 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0957 0.0957
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.087 0.5844
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0104 0.0104
Brugia malayi AMP-binding enzyme family protein 0.0025 0.149 0.149
Schistosoma mansoni smad1 5 8 and 0.0009 0.0104 0.0404
Loa Loa (eye worm) hypothetical protein 0.0025 0.149 0.149
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.149 1
Brugia malayi MH2 domain containing protein 0.0009 0.0104 0.0104
Schistosoma mansoni smad1 5 8 and 0.0009 0.0104 0.0404
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.0957 0.6421
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.087 0.5844
Toxoplasma gondii propionate-CoA ligase 0.0007 0 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0104 0.0404
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.149 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.149 0.5772
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.149 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.2581 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.149 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0104 0.0404
Brugia malayi hypothetical protein 0.0038 0.2581 0.2581
Brugia malayi Smad1 0.0009 0.0104 0.0104
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0957 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.149 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.149 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.2581 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0104 0.0404
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.149 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.149 1
Echinococcus multilocularis Smad4 0.0009 0.0104 0.0404
Echinococcus granulosus smad 0.0009 0.0104 0.0404
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.087 0.5844
Echinococcus granulosus Smad4 0.0009 0.0104 0.0404
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.087 0.5844
Entamoeba histolytica hypothetical protein 0.0038 0.2581 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.149 0.5772
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0957 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0104 0.0404
Loa Loa (eye worm) Smad1 0.0009 0.0104 0.0104

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.8 uM In vitro cell growth inhibitory activity against wild type P388 murine leukemia cell line (P388/W) ChEMBL. 2153829
IC50 (functional) = 12.7 uM In vitro cell growth inhibitory activity against amsacrine-resistant P388 cell line (P388/A) ChEMBL. 2153829
ILS (functional) = 81 % In vivo increased lifespan in mice implanted intraperitoneally with wild type P388 murine leukemia cell line at the optimal dose of 150 mg/kg/day ChEMBL. 2153829
Log KAT (binding) = 5.62 Binding constant to poly[d(AT)] by ethidium bromide displacement ChEMBL. 2153829
Ratio (functional) = 2.2 Ratio of IC50 value of P388/A and P388/W cell lines ChEMBL. 2153829

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

1 literature reference was collected for this gene.

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