Detailed information for compound 872460

Basic information

Technical information
  • TDR Targets ID: 872460
  • Name: ethyl 2-[[4-(piperidin-1-ylmethyl)piperidine- 1-carbonyl]amino]benzoate
  • MW: 373.489 | Formula: C21H31N3O3
  • H donors: 1 H acceptors: 2 LogP: 3.51 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccccc1NC(=O)N1CCC(CC1)CN1CCCCC1
  • InChi: 1S/C21H31N3O3/c1-2-27-20(25)18-8-4-5-9-19(18)22-21(26)24-14-10-17(11-15-24)16-23-12-6-3-7-13-23/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3,(H,22,26)
  • InChiKey: ZJKYDQGBWFXNOO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[[4-(1-piperidylmethyl)piperidine-1-carbonyl]amino]benzoate
  • 2-[[oxo-[4-(1-piperidylmethyl)-1-piperidinyl]methyl]amino]benzoic acid ethyl ester
  • 2-[[4-(piperidinomethyl)piperidine-1-carbonyl]amino]benzoic acid ethyl ester
  • ethyl 2-[[4-(piperidin-1-ylmethyl)piperidin-1-yl]carbonylamino]benzoate
  • E632-0019
  • NCGC00124071-01

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 hydrolase 0.4218 0.1411 0.5
Schistosoma mansoni hypothetical protein 0.4911 0.2121 1
Brugia malayi Hemopexin family protein 0.4911 0.2121 0.2947
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 1.2592 1 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.7681 0.4963 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.3463 0.0637 0.3001
Loa Loa (eye worm) matrixin family protein 0.7681 0.4963 0.859
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.4218 0.1411 0.5
Loa Loa (eye worm) hypothetical protein 0.4218 0.1411 0.1537
Brugia malayi Matrixin family protein 0.8374 0.5673 1
Onchocerca volvulus Matrilysin homolog 0.7681 0.4963 1
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.5978 0.3216 0.5
Onchocerca volvulus 0.4911 0.2121 0.3431
Loa Loa (eye worm) matrixin family protein 0.8374 0.5673 1
Mycobacterium leprae PROBABLE HYDROLASE 0.4218 0.1411 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.4218 0.1411 0.1537

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 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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