Detailed information for compound 1452732

Basic information

Technical information
  • TDR Targets ID: 1452732
  • Name: 7-chloro-N-[2-[2-(hydroxymethyl)piperidin-1-y l]ethyl]-3,5-dimethyl-1-benzofuran-2-carboxam ide
  • MW: 364.866 | Formula: C19H25ClN2O3
  • H donors: 2 H acceptors: 2 LogP: 3.56 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1CCCCN1CCNC(=O)c1oc2c(c1C)cc(cc2Cl)C
  • InChi: 1S/C19H25ClN2O3/c1-12-9-15-13(2)17(25-18(15)16(20)10-12)19(24)21-6-8-22-7-4-3-5-14(22)11-23/h9-10,14,23H,3-8,11H2,1-2H3,(H,21,24)
  • InChiKey: BCQVZHRMILVKRU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-chloro-N-[2-[2-(hydroxymethyl)-1-piperidyl]ethyl]-3,5-dimethyl-benzofuran-2-carboxamide
  • 7-chloro-N-[2-[2-(hydroxymethyl)-1-piperidinyl]ethyl]-3,5-dimethyl-2-benzofurancarboxamide
  • 7-chloro-3,5-dimethyl-N-[2-(2-methylol-1-piperidyl)ethyl]benzofuran-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 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
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Peptidase family M1 containing protein 0.0137 0.0952 0.9799
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0139 0.0972 0.0977
Loa Loa (eye worm) hypothetical protein 0.0089 0.0436 0.4578
Echinococcus granulosus Aminotransferase class III 0.0139 0.0972 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0089 0.0436 0.0436
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0139 0.0972 0.5
Plasmodium falciparum ornithine aminotransferase 0.0139 0.0972 1
Echinococcus multilocularis ornithine aminotransferase 0.0139 0.0972 0.0972
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0137 0.0952 0.0952
Echinococcus granulosus ornithine aminotransferase 0.0139 0.0972 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0137 0.0952 1
Echinococcus multilocularis Aminotransferase class III 0.0139 0.0972 0.0972
Brugia malayi hypothetical protein 0.0137 0.0952 0.9799
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0137 0.0952 0.9799
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0137 0.0952 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0139 0.0972 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0139 0.0972 0.5
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0975 0.995 1
Plasmodium vivax ornithine aminotransferase, putative 0.0139 0.0972 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0139 0.0972 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0436 0.4578
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0137 0.0952 0.9799
Loa Loa (eye worm) hypothetical protein 0.006 0.013 0.1368
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0137 0.0952 0.0957
Echinococcus multilocularis aminopeptidase N 0.0137 0.0952 0.0952
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0137 0.0952 0.0952
Mycobacterium ulcerans L-lysine aminotransferase 0.0139 0.0972 0.0977
Mycobacterium ulcerans aminopeptidase N PepN 0.0137 0.0952 0.0957
Brugia malayi Peptidase family M1 containing protein 0.0137 0.0952 0.9799
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0137 0.0952 0.9799
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0139 0.0972 0.0977
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.013 0.134
Echinococcus granulosus aminopeptidase N 0.0137 0.0952 0.9799
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0975 0.995 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0975 0.995 1
Entamoeba histolytica aminopeptidase, putative 0.0137 0.0952 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.0436 0.4578
Trypanosoma brucei Aminopeptidase M1, putative 0.0137 0.0952 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0137 0.0952 0.9799
Echinococcus multilocularis ornithine aminotransferase 0.0139 0.0972 0.0972
Trypanosoma cruzi Aminopeptidase M1, putative 0.0137 0.0952 1
Mycobacterium ulcerans hypothetical protein 0.0975 0.995 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0137 0.0952 0.0952
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0139 0.0972 0.0977
Trypanosoma cruzi aminopeptidase, putative 0.0137 0.0952 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0137 0.0952 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0137 0.0952 0.0957
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0137 0.0952 0.0952
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0137 0.0952 1
Onchocerca volvulus 0.0137 0.0952 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0975 0.995 1
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0139 0.0972 0.0977
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0089 0.0436 0.4578
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0137 0.0952 0.9799
Mycobacterium tuberculosis Probable aminotransferase 0.0975 0.995 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0137 0.0952 0.0952
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.013 0.1368
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.013 0.134
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0089 0.0436 0.4486
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0137 0.0952 1
Loa Loa (eye worm) aminopeptidase N 0.0137 0.0952 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2467 0.1665
Mycobacterium ulcerans acetylornithine aminotransferase 0.0139 0.0972 0.0977
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0137 0.0952 0.0952
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0137 0.0952 0.9799
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0139 0.0972 1
Onchocerca volvulus 0.0137 0.0952 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.122 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
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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