Detailed information for compound 1256510

Basic information

Technical information
  • TDR Targets ID: 1256510
  • Name: N-[3-(1-ethylbenzimidazol-2-yl)propyl]butanam ide
  • MW: 273.373 | Formula: C16H23N3O
  • H donors: 1 H acceptors: 2 LogP: 2.53 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)NCCCc1nc2c(n1CC)cccc2
  • InChi: 1S/C16H23N3O/c1-3-8-16(20)17-12-7-11-15-18-13-9-5-6-10-14(13)19(15)4-2/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3,(H,17,20)
  • InChiKey: KZUUAXDVSXLFJU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-(1-ethyl-2-benzimidazolyl)propyl]butanamide
  • N-[3-(1-ethylbenzimidazol-2-yl)propyl]butyramide
  • MLS000101400
  • SMR000016090
  • ST5146332
  • ZINC02601777

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
Brugia malayi Histone deacetylase family protein 0.1073 0.4967 0.4967
Trypanosoma brucei histone deacetylase 1 0.2079 1 1
Echinococcus multilocularis hormone sensitive lipase 0.0409 0.1643 0.1643
Echinococcus granulosus acetylcholinesterase 0.0132 0.0259 0.0259
Leishmania major monoglyceride lipase, putative 0.0152 0.0357 0.0357
Trichomonas vaginalis histone deacetylase, putative 0.2079 1 1
Brugia malayi amidase 0.042 0.1698 0.1698
Brugia malayi Carboxylesterase family protein 0.0132 0.0259 0.0259
Onchocerca volvulus 0.0426 0.1728 0.5522
Trypanosoma cruzi histone deacetylase, putative 0.1073 0.4967 0.4967
Echinococcus multilocularis carboxylesterase 5A 0.0132 0.0259 0.0259
Brugia malayi Histone deacetylase 1 0.2079 1 1
Loa Loa (eye worm) hypothetical protein 0.2079 1 1
Schistosoma mansoni histone deacetylase 0.2079 1 1
Schistosoma mansoni histone deacetylase 4 5 0.1073 0.4967 0.4967
Trypanosoma cruzi histone deacetylase 1, putative 0.2079 1 1
Plasmodium falciparum histone deacetylase, putative 0.1073 0.4967 0.4967
Schistosoma mansoni amidase 0.042 0.1698 0.1698
Trypanosoma cruzi histone deacetylase, putative 0.0706 0.3129 0.3129
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0987 1
Plasmodium vivax histone deacetylase 2, putative 0.1073 0.4967 0.4967
Echinococcus granulosus fatty acid amide hydrolase 1 0.042 0.1698 0.1698
Trypanosoma cruzi histone deacetylase 1, putative 0.2079 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.042 0.1698 0.1698
Echinococcus multilocularis histone deacetylase 1 0.2079 1 1
Echinococcus granulosus histone deacetylase 0.1073 0.4967 0.4967
Trichomonas vaginalis histone deacetylase, putative 0.2079 1 1
Echinococcus granulosus histone deacetylase 6 0.1073 0.4967 0.4967
Trichomonas vaginalis histone deacetylase, putative 0.2079 1 1
Giardia lamblia Histone deacetylase 0.2079 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2079 1 1
Loa Loa (eye worm) histone deacetylase 11 0.0706 0.3129 0.3129
Plasmodium vivax PST-A protein 0.0152 0.0357 0.0357
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0132 0.0259 0.0259
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0152 0.0357 0.0357
Mycobacterium ulcerans lysophospholipase 0.0152 0.0357 0.5
Entamoeba histolytica histone deacetylase, putative 0.2079 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.2079 1 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0706 0.3129 1
Onchocerca volvulus 0.0426 0.1728 0.5522
Trypanosoma brucei monoglyceride lipase, putative 0.0152 0.0357 0.0357
Loa Loa (eye worm) acetylcholinesterase 1 0.0132 0.0259 0.0259
Mycobacterium ulcerans hypothetical protein 0.0152 0.0357 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0152 0.0357 0.0357
Echinococcus granulosus histone deacetylase 6 0.1154 0.5369 0.5369
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0152 0.0357 0.0357
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0152 0.0357 0.0357
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2079 1 1
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0426 0.1728 0.1728
Echinococcus multilocularis histone deacetylase 6 0.1073 0.4967 0.4967
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0409 0.1643 0.1643
Toxoplasma gondii histone deacetylase HDAC4 0.0706 0.3129 0.3129
Trypanosoma cruzi histone deacetylase, putative 0.0706 0.3129 0.3129
Trypanosoma brucei histone deacetylase, putative 0.1073 0.4967 0.4967
Trypanosoma brucei histone deacetylase 2 0.0706 0.3129 0.3129
Loa Loa (eye worm) histone deacetylase 1 0.2079 1 1
Trichomonas vaginalis histone deacetylase, putative 0.2079 1 1
Echinococcus multilocularis histone deacetylase 6 0.1073 0.4967 0.4967
Trypanosoma cruzi histone deacetylase, putative 0.1073 0.4967 0.4967
Trichomonas vaginalis histone deacetylase, putative 0.2079 1 1
Brugia malayi histone deacetylase 11 0.0706 0.3129 0.3129
Echinococcus granulosus histone deacetylase 6 0.1073 0.4967 0.4967
Loa Loa (eye worm) histone deacetylase 0.1073 0.4967 0.4967
Leishmania major histone deacetylase, putative 0.2079 1 1
Plasmodium falciparum histone deacetylase 1 0.2079 1 1
Echinococcus multilocularis acetylcholinesterase 0.0132 0.0259 0.0259
Echinococcus granulosus acetylcholinesterase 0.0132 0.0259 0.0259
Trichomonas vaginalis histone deacetylase, putative 0.2079 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0152 0.0357 0.0357
Loa Loa (eye worm) hypothetical protein 0.0706 0.3129 0.3129
Plasmodium vivax histone deacetylase, putative 0.1073 0.4967 0.4967
Schistosoma mansoni histone deacetylase hda2 0.0706 0.3129 0.3129
Leishmania major histone deacetylase, putative 0.1073 0.4967 0.4967
Loa Loa (eye worm) hypothetical protein 0.0396 0.1581 0.1581
Plasmodium vivax histone deacetylase 1, putative 0.2079 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2079 1 1
Loa Loa (eye worm) hypothetical protein 0.0367 0.1435 0.1435
Leishmania major histone deacetylase, putative 0.1073 0.4967 0.4967
Brugia malayi Cation transporter family protein 0.0426 0.1728 0.1728
Schistosoma mansoni histone deacetylase hda2 0.1154 0.5369 0.5369
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0152 0.0357 0.5
Schistosoma mansoni histone deacetylase 4 5 0.1073 0.4967 0.4967
Trypanosoma brucei histone deacetylase 3 0.1073 0.4967 0.4967
Plasmodium vivax histone deacetylase, putative 0.0706 0.3129 0.3129
Echinococcus granulosus histone deacetylase 8 0.0706 0.3129 0.3129
Echinococcus multilocularis histone deacetylase 7 0.1073 0.4967 0.4967
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0152 0.0357 0.0357
Loa Loa (eye worm) hypothetical protein 0.0426 0.1728 0.1728
Echinococcus multilocularis fatty acid amide hydrolase 1 0.042 0.1698 0.1698
Echinococcus granulosus fatty acid amide hydrolase 1 0.042 0.1698 0.1698
Echinococcus granulosus histone deacetylase 7 0.1073 0.4967 0.4967
Echinococcus multilocularis histone deacetylase 8 0.0706 0.3129 0.3129
Brugia malayi Carboxylesterase family protein 0.0132 0.0259 0.0259
Plasmodium falciparum lysophospholipase, putative 0.0152 0.0357 0.0357
Loa Loa (eye worm) hypothetical protein 0.0448 0.1837 0.1837
Trypanosoma brucei histone deacetylase 4 0.1073 0.4967 0.4967
Schistosoma mansoni histone deacetylase 1 2 3 0.0706 0.3129 0.3129
Toxoplasma gondii histone deacetylase HDAC2 0.2079 1 1
Echinococcus granulosus carboxylesterase 5A 0.0132 0.0259 0.0259
Trichomonas vaginalis conserved hypothetical protein 0.0152 0.0357 0.0357
Toxoplasma gondii histone deacetylase HDAC1 0.1073 0.4967 0.4967
Plasmodium falciparum lysophospholipase, putative 0.0152 0.0357 0.0357
Loa Loa (eye worm) histone deacetylase 3 0.2079 1 1
Echinococcus multilocularis histone deacetylase 6 0.1154 0.5369 0.5369
Plasmodium falciparum esterase, putative 0.0152 0.0357 0.0357
Leishmania major histone deacetylase, putative 0.2079 1 1
Schistosoma mansoni histone deacetylase 0.2079 1 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0409 0.1643 0.1643
Echinococcus granulosus hormone sensitive lipase 0.0409 0.1643 0.1643
Loa Loa (eye worm) hypothetical protein 0.0132 0.0259 0.0259
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0426 0.1728 0.1728
Brugia malayi histone deacetylase 1 (HD1) 0.2079 1 1
Loa Loa (eye worm) hypothetical protein 0.0409 0.1643 0.1643
Schistosoma mansoni fatty-acid amide hydrolase 0.042 0.1698 0.1698
Plasmodium falciparum histone deacetylase 2 0.1073 0.4967 0.4967
Plasmodium falciparum lysophospholipase, putative 0.0152 0.0357 0.0357
Toxoplasma gondii histone deacetylase HDAC5 0.0706 0.3129 0.3129
Trypanosoma cruzi histone deacetylase, putative 0.1073 0.4967 0.4967
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0152 0.0357 0.0357
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0152 0.0357 0.0357
Echinococcus multilocularis acetylcholinesterase 0.0132 0.0259 0.0259
Echinococcus granulosus histone deacetylase 3 0.2079 1 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0152 0.0357 0.0357
Echinococcus multilocularis histone deacetylase 0.1073 0.4967 0.4967
Trypanosoma brucei monoglyceride lipase, putative 0.0152 0.0357 0.0357
Loa Loa (eye worm) hypothetical protein 0.0132 0.0259 0.0259
Brugia malayi Histone deacetylase family protein 0.1073 0.4967 0.4967
Loa Loa (eye worm) hypothetical protein 0.042 0.1698 0.1698
Echinococcus multilocularis histone deacetylase 3 0.2079 1 1
Loa Loa (eye worm) hypothetical protein 0.0426 0.1728 0.1728
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0152 0.0357 0.0357
Onchocerca volvulus 0.0426 0.1728 0.5522
Loa Loa (eye worm) carboxylesterase 0.0132 0.0259 0.0259
Echinococcus granulosus histone deacetylase 1 0.2079 1 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0409 0.1643 0.1643
Loa Loa (eye worm) histone deacetylase 7A 0.1073 0.4967 0.4967

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 15.8489 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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