Detailed information for compound 1254736

Basic information

Technical information
  • TDR Targets ID: 1254736
  • Name: 1-(phenylmethylsulfonyl)-N-(pyridin-4-ylmethy l)piperidine-3-carboxamide
  • MW: 373.469 | Formula: C19H23N3O3S
  • H donors: 1 H acceptors: 4 LogP: 1.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCN(C1)S(=O)(=O)Cc1ccccc1)NCc1ccncc1
  • InChi: 1S/C19H23N3O3S/c23-19(21-13-16-8-10-20-11-9-16)18-7-4-12-22(14-18)26(24,25)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,21,23)
  • InChiKey: JQDFPKKCJFEWOP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(phenylmethylsulfonyl)-N-(4-pyridylmethyl)piperidine-3-carboxamide
  • 1-(phenylmethylsulfonyl)-N-(4-pyridylmethyl)-3-piperidinecarboxamide
  • 1-(benzylsulfonyl)-N-(4-pyridylmethyl)nipecotamide
  • ASN 08921456
  • 1-Phenylmethanesulfonyl-piperidine-3-carboxylic acid (pyridin-4-ylmethyl)-amide
  • MLS000076109
  • SMR000000486

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
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0033 0.018 0.018
Trypanosoma brucei pyruvate kinase 1 0.0034 0.0186 0.0186
Toxoplasma gondii fructose-bisphospatase I 0.0473 0.3668 0.3668
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0473 0.3668 0.3668
Chlamydia trachomatis pyruvate kinase 0.0034 0.0186 0.5
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0186 0.5
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.1273 1 1
Schistosoma mansoni pyruvate kinase 0.0034 0.0186 0.0131
Loa Loa (eye worm) hypothetical protein 0.0034 0.0186 0.0082
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0285 0.0231
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0186 0.0186
Schistosoma mansoni rotamase 0.0034 0.0186 0.0131
Schistosoma mansoni fructose-16-bisphosphatase-related 0.1273 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0285 0.0231
Echinococcus multilocularis pyruvate kinase 0.0034 0.0186 0.0131
Toxoplasma gondii peptidylprolyl isomerase 0.0033 0.018 0.018
Echinococcus granulosus pyruvate kinase 0.0034 0.0186 0.0131
Schistosoma mansoni pyruvate kinase 0.0034 0.0186 0.0131
Leishmania major pyruvate kinase 0.0034 0.0186 0.0186
Leishmania major 0.1273 1 1
Plasmodium vivax pyruvate kinase, putative 0.0034 0.0186 1
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0186 0.9457
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0285 0.0231
Mycobacterium leprae Probable pyruvate kinase PykA 0.0034 0.0186 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0033 0.018 1
Trichomonas vaginalis pyruvate kinase, putative 0.0034 0.0186 0.9457
Toxoplasma gondii pyruvate kinase PyK1 0.0034 0.0186 0.0186
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0285 0.0231
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0186 0.5
Trypanosoma brucei pyruvate kinase 1, putative 0.0034 0.0186 0.0186
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0285 0.0231
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.1273 1 1
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.001 0 0.5
Giardia lamblia Pyruvate kinase 0.0034 0.0186 1
Trichomonas vaginalis rotamase, putative 0.0034 0.0186 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0033 0.018 0.018
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0186 0.0082
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0034 0.0186 0.5
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0033 0.018 0.018
Echinococcus multilocularis expressed protein 0.0034 0.0186 0.0131
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0285 0.0231
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0033 0.018 0.018
Plasmodium falciparum pyruvate kinase 0.0034 0.0186 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0473 0.3668 0.3668
Trypanosoma brucei fructose-1,6-bisphosphatase 0.1273 1 1
Echinococcus multilocularis pyruvate kinase 0.0027 0.013 0.0074
Echinococcus granulosus fructose 16 bisphosphatase 1 0.1273 1 1
Mycobacterium ulcerans pyruvate kinase 0.0034 0.0186 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1273 1 1
Echinococcus granulosus expressed protein 0.0034 0.0186 0.0131
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0034 0.0186 0.0082
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0285 0.0231
Echinococcus multilocularis pyruvate kinase 0.0034 0.0186 0.0131
Toxoplasma gondii pyruvate kinase PyKII 0.0017 0.0056 0.0056
Trypanosoma cruzi pyruvate kinase 2, putative 0.0034 0.0186 0.0186
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0186 0.0082
Onchocerca volvulus Pyruvate kinase homolog 0.0034 0.0186 0.5
Toxoplasma gondii fructose-bisphospatase II 0.1273 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1273 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0285 0.0182
Echinococcus granulosus pyruvate kinase 0.0034 0.0186 0.0131
Loa Loa (eye worm) pyruvate kinase 0.0034 0.0186 0.0082
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0473 0.3668 0.3668
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0186 1
Leishmania major pyruvate kinase 0.0034 0.0186 0.0186
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0473 0.3668 0.3668
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0285 0.0101

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 16.5113 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 100 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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