Detailed information for compound 1277110

Basic information

Technical information
  • TDR Targets ID: 1277110
  • Name: 1-(3H-imidazol-4-ylsulfonyl)-N-(4-methylpyrid in-2-yl)piperidine-3-carboxamide
  • MW: 349.408 | Formula: C15H19N5O3S
  • H donors: 2 H acceptors: 5 LogP: 0.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c[nH]cn1)Nc1nccc(c1)C
  • InChi: 1S/C15H19N5O3S/c1-11-4-5-17-13(7-11)19-15(21)12-3-2-6-20(9-12)24(22,23)14-8-16-10-18-14/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,16,18)(H,17,19,21)
  • InChiKey: CPYCPYYIBWXGDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(3H-imidazol-4-ylsulfonyl)-N-(4-methyl-2-pyridyl)piperidine-3-carboxamide
  • 1-(3H-imidazol-4-ylsulfonyl)-N-(4-methyl-2-pyridyl)-3-piperidinecarboxamide
  • 1-(3H-imidazol-4-ylsulfonyl)-N-(4-methyl-2-pyridyl)nipecotamide
  • MLS000117882
  • SMR000094830

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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 short chain dehydrogenase 0.0541 1 0.5
Brugia malayi Glutamate receptor 1 precursor 0.0105 0.118 0.2102
Schistosoma mansoni ATP-binding cassette transporter 0.0105 0.118 0.1542
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0135 0.1782 0.1463
Echinococcus multilocularis glutamate receptor 2 0.0105 0.118 0.0343
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0109 0.1267 0.1683
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0128 0.1654 0.1224
Echinococcus multilocularis glutamate receptor 2 0.0135 0.1782 0.1463
Echinococcus granulosus metabotropic glutamate receptor 5 0.0149 0.2062 0.1982
Chlamydia trachomatis glutamate symporter 0.0247 0.4045 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0247 0.4045 0.5671
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0135 0.1782 0.1463
Loa Loa (eye worm) hypothetical protein 0.0286 0.4834 0.7585
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0224 0.3595 0.4833
Schistosoma mansoni glutamate receptor kainate 0.0105 0.118 0.1542
Treponema pallidum glutamate transporter 0.0109 0.1267 0.5
Loa Loa (eye worm) excitatory amino acid transporter 0.0247 0.4045 0.6347
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0247 0.4045 1
Echinococcus granulosus glutamate NMDA receptor subunit 0.0105 0.118 0.0343
Brugia malayi metabotropic glutamate receptor type 2 0.0071 0.0489 0.087
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0149 0.2062 0.1982
Echinococcus multilocularis excitatory amino acid transporter 3 0.0247 0.4045 0.5671
Echinococcus granulosus excitatory amino acid transporter 3 0.0247 0.4045 0.5671
Echinococcus multilocularis Excitatory amino acid transporter 0.0247 0.4045 0.5671
Echinococcus multilocularis neutral amino acid transporter A 0.0247 0.4045 0.5671
Brugia malayi Glutamate receptor 2 precursor 0.0105 0.118 0.2102
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0247 0.4045 0.5
Echinococcus granulosus glutamate receptor 2 0.0135 0.1782 0.1463
Echinococcus granulosus neutral amino acid transporter A 0.0247 0.4045 0.5671
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0119 0.1459 0.1997
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4677 0.1061
Loa Loa (eye worm) glutamate receptor 2 0.0105 0.118 0.1852
Echinococcus multilocularis Excitatory amino acid transporter 0.0247 0.4045 0.5671
Brugia malayi Excitatory amino acid transporter 0.0247 0.4045 0.7204
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4834 0.7138
Schistosoma mansoni glutamate receptor NMDA 0.0135 0.1782 0.2523
Schistosoma mansoni metabotropic glutamate receptor 0.0071 0.0489 0.0416
Echinococcus granulosus sodium:dicarboxylate symporter 0.0247 0.4045 0.5671
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0247 0.4045 0.5671
Loa Loa (eye worm) glutamate receptor 0.0124 0.1573 0.2468
Echinococcus granulosus excitatory amino acid transporter 2 0.0247 0.4045 0.5671
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0224 0.3595 0.4833
Loa Loa (eye worm) glutamate receptor 1 0.0105 0.118 0.1852
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0109 0.1267 0.1683
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0224 0.3595 0.4833
Schistosoma mansoni glutamate receptor kainate 0.0195 0.2993 0.4494
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0247 0.4045 0.6208
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0224 0.3595 0.4833
Brugia malayi hypothetical protein 0.0324 0.5615 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0247 0.4045 0.5671
Echinococcus granulosus neutral amino acid transporter 0.0247 0.4045 0.5671
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0362 0.6373 1
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0128 0.1654 0.1224
Schistosoma mansoni glutamate receptor NMDA 0.0105 0.118 0.1542
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0233 0.0416
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4834 0.7138
Echinococcus granulosus neutral amino acid transporter A 0.0247 0.4045 0.5671
Echinococcus multilocularis neutral amino acid transporter A 0.0247 0.4045 0.5671
Schistosoma mansoni glutamate receptor AMPA 0.0105 0.118 0.1542
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0128 0.1654 0.1224
Echinococcus granulosus Excitatory amino acid transporter 0.0247 0.4045 0.5671
Echinococcus multilocularis NMDA receptor 0.0128 0.1654 0.1224
Schistosoma mansoni metabotropic glutamate receptor 0.0107 0.123 0.1622
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0362 0.6373 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0107 0.123 0.0435
Schistosoma mansoni glutamate receptor AMPA 0.0105 0.118 0.1542
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0224 0.3595 0.4833
Schistosoma mansoni glutamate receptor kainate 0.0195 0.2993 0.4494
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0109 0.1267 0.0504
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0105 0.118 0.0343
Brugia malayi Metabotropic glutamate receptor precursor. 0.0124 0.1573 0.2801
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0247 0.4045 0.5671
Treponema pallidum glutamate/aspartate transporter 0.0109 0.1267 0.5
Echinococcus granulosus Excitatory amino acid transporter 0.0247 0.4045 0.5671
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0224 0.3595 0.4833
Echinococcus granulosus excitatory amino acid transporter 2 0.0247 0.4045 0.5671
Echinococcus granulosus metabotropic glutamate receptor 2 0.0107 0.123 0.0435
Loa Loa (eye worm) hypothetical protein 0.0149 0.2062 0.3235
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0109 0.1267 0.0504
Echinococcus granulosus leukotriene A 4 hydrolase 0.0362 0.6373 1
Brugia malayi hypothetical protein 0.0286 0.4834 0.861
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0128 0.1654 0.1224
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0362 0.6373 1
Echinococcus multilocularis neutral amino acid transporter A 0.0247 0.4045 0.5671
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0095 0.0971 0.1729

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 um PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)] ChEMBL. No reference
Potency (functional) 0.9285 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) = 1.5849 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) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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