Detailed information for compound 1340301

Basic information

Technical information
  • TDR Targets ID: 1340301
  • Name: 1-(3H-imidazol-4-ylsulfonyl)-N-[2-[4-(phenylm ethyl)piperidin-1-yl]ethyl]piperidine-3-carbo xamide
  • MW: 459.605 | Formula: C23H33N5O3S
  • H donors: 2 H acceptors: 4 LogP: 2.05 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c[nH]cn1)NCCN1CCC(CC1)Cc1ccccc1
  • InChi: 1S/C23H33N5O3S/c29-23(21-7-4-11-28(17-21)32(30,31)22-16-24-18-26-22)25-10-14-27-12-8-20(9-13-27)15-19-5-2-1-3-6-19/h1-3,5-6,16,18,20-21H,4,7-15,17H2,(H,24,26)(H,25,29)
  • InChiKey: ZYEOBXKMCWEGRO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(3H-imidazol-4-ylsulfonyl)-N-[2-[4-(phenylmethyl)-1-piperidyl]ethyl]piperidine-3-carboxamide
  • 1-(3H-imidazol-4-ylsulfonyl)-N-[2-[4-(phenylmethyl)-1-piperidinyl]ethyl]-3-piperidinecarboxamide
  • N-[2-[4-(benzyl)-1-piperidyl]ethyl]-1-(3H-imidazol-4-ylsulfonyl)nipecotamide
  • MLS000117929
  • SMR000094877

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0799 0.2612 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0059 0.0059
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0059 0.0059
Trichomonas vaginalis CMGC family protein kinase 0.0799 0.2612 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0059 0.0059
Echinococcus granulosus cyclin dependent kinase 9 0.017 0.0454 0.0454
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0038 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0799 0.2612 0.2612
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0059 0.0059
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0059 0.0059
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0038 0 0.5
Echinococcus granulosus cyclin dependent kinase 9 0.0147 0.0375 0.0375
Echinococcus multilocularis cyclin dependent kinase 9 0.0147 0.0375 0.0375
Trichomonas vaginalis CMGC family protein kinase 0.0799 0.2612 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0059 0.0059
Trypanosoma cruzi Mitogen-activated protein kinase 10, putative 0.0038 0 0.5
Leishmania major serine/threonine kinase-like protein, putative 0.0038 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0147 0.0375 1
Echinococcus granulosus CDC7 cell division cycle 7 0.0799 0.2612 0.2612
Schistosoma mansoni kinase 0.0147 0.0375 0.0375
Trypanosoma brucei protein kinase, putative 0.0038 0 0.5
Onchocerca volvulus 0.0799 0.2612 0.5
Plasmodium falciparum MO15-related protein kinase 0.0038 0 0.5
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0147 0.0375 0.0375
Schistosoma mansoni serine/threonine protein kinase 0.0147 0.0375 0.0375
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0059 0.0059
Leishmania major mitogen-activated protein kinase, putative,map kinase-like protein 0.0038 0 0.5
Echinococcus granulosus MAP kinase activated protein kinase 2 0.295 1 1
Brugia malayi cyclin-dependent kinase 9 0.0147 0.0375 0.0375
Trypanosoma brucei Mitogen-activated protein kinase 10, putative 0.0038 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0059 0.0059
Schistosoma mansoni serine/threonine protein kinase 0.295 1 1
Trypanosoma cruzi serine/threonine protein kinase, putative 0.0038 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0799 0.2612 1
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.295 1 1
Giardia lamblia Kinase, CDC7 0.0799 0.2612 1
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.295 1 1
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0038 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0059 0.0059
Echinococcus multilocularis cyclin dependent kinase 9 0.017 0.0454 0.0454
Loa Loa (eye worm) CDC7 protein kinase 0.0799 0.2612 0.2612
Echinococcus multilocularis CDC7 cell division cycle 7 0.0799 0.2612 0.2612
Schistosoma mansoni serine/threonine protein kinase 0.0799 0.2612 0.2612

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 112.2018 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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