Detailed information for compound 1271450

Basic information

Technical information
  • TDR Targets ID: 1271450
  • Name: 1-[(2-methoxyphenyl)methyl]-6-oxo-N-(1-phenyl cyclopropyl)piperidine-3-carboxamide
  • MW: 378.464 | Formula: C23H26N2O3
  • H donors: 1 H acceptors: 2 LogP: 2.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NC1(CC1)c1ccccc1
  • InChi: 1S/C23H26N2O3/c1-28-20-10-6-5-7-17(20)15-25-16-18(11-12-21(25)26)22(27)24-23(13-14-23)19-8-3-2-4-9-19/h2-10,18H,11-16H2,1H3,(H,24,27)
  • InChiKey: XSBGHPQKDMXRGP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(2-methoxyphenyl)methyl]-6-oxo-N-(1-phenylcyclopropyl)-3-piperidinecarboxamide
  • 6-keto-1-(2-methoxybenzyl)-N-(1-phenylcyclopropyl)nipecotamide

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
Giardia lamblia GTOR 0.002 0 0.5
Echinococcus granulosus serine protein kinase ATM 0.0028 0.0099 0.0338
Entamoeba histolytica hypothetical protein 0.0041 0.0263 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0301 0.1026
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0301 0.0301
Echinococcus multilocularis serine protein kinase ATM 0.0028 0.0099 0.0338
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0301 1
Trypanosoma cruzi squalene synthase, putative 0.0788 1 1
Schistosoma mansoni hypothetical protein 0.0245 0.2934 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0028 0.0099 0.0338
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0024 0.0048 0.0048
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0301 1
Brugia malayi beta-lactamase 0.0043 0.0301 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.002 0.0001 0.0001
Entamoeba histolytica hypothetical protein 0.0041 0.0263 1
Leishmania major hypothetical protein, conserved 0.0043 0.0301 0.0301
Echinococcus multilocularis Squalene phytoene synthase 0.0245 0.2934 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0301 0.1026
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.0263 0.0896
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0301 1
Brugia malayi hypothetical protein 0.0041 0.0263 0.8727
Echinococcus granulosus Squalene phytoene synthase 0.0245 0.2934 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0301 0.1026
Entamoeba histolytica hypothetical protein 0.0041 0.0263 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0048 0.0164
Entamoeba histolytica hypothetical protein 0.0041 0.0263 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0301 0.1026
Trichomonas vaginalis esterase, putative 0.0043 0.0301 1
Trypanosoma cruzi squalene synthase, putative 0.0788 1 1
Leishmania major hypothetical protein, conserved 0.0245 0.2934 0.2934
Loa Loa (eye worm) hypothetical protein 0.0043 0.0301 0.1026
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0301 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0028 0.0099 0.0099
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0301 0.5
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.0245 0.2934 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0301 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0301 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0028 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0043 0.0301 0.1026
Loa Loa (eye worm) beta-lactamase 0.0043 0.0301 0.1026
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0301 0.5
Entamoeba histolytica hypothetical protein 0.0028 0.0099 0.3776
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.0245 0.2934 0.8621
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0301 0.1026
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0301 0.0301
Leishmania major phosphatidylinositol kinase related protein, putative 0.002 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0245 0.2934 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0301 0.1026
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0099 0.3295
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0301 0.1026
Brugia malayi beta-lactamase family protein 0.0043 0.0301 1
Schistosoma mansoni hypothetical protein 0.0041 0.0263 0.0896
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0028 0.0099 0.3295
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0301 0.0301
Trypanosoma cruzi phytoene synthase, putative 0.0245 0.2934 0.2934
Mycobacterium leprae Probable lipase LipE 0.0043 0.0301 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0301 0.1026
Trypanosoma brucei squalene synthase, putative 0.0788 1 1
Mycobacterium ulcerans phytoene synthase, CrtB 0.0245 0.2934 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3355 1
Brugia malayi beta-lactamase family protein 0.0043 0.0301 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0301 0.1026
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.0263 0.0896
Toxoplasma gondii FATC domain-containing protein 0.0028 0.0099 0.3295
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.0263 0.0896
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0301 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 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) 6.3096 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
Potency (functional) 20.7865 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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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