Detailed information for compound 622149

Basic information

Technical information
  • TDR Targets ID: 622149
  • Name: N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylph enyl]pentanamide
  • MW: 401.522 | Formula: C21H27N3O3S
  • H donors: 1 H acceptors: 4 LogP: 2.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCCC1c1cccnc1
  • InChi: 1S/C21H27N3O3S/c1-2-3-9-21(25)23-18-10-12-19(13-11-18)28(26,27)24-15-5-4-8-20(24)17-7-6-14-22-16-17/h6-7,10-14,16,20H,2-5,8-9,15H2,1H3,(H,23,25)
  • InChiKey: ZAVAKSHBFXECCG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[4-[[2-(3-pyridyl)-1-piperidyl]sulfonyl]phenyl]pentanamide
  • N-[4-[[2-(3-pyridyl)-1-piperidinyl]sulfonyl]phenyl]pentanamide
  • N-[4-[[2-(3-pyridyl)-1-piperidyl]sulfonyl]phenyl]valeramide
  • EU-0028611
  • Oprea1_328420
  • ChemDiv1_014629

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor beta 2, surface Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0189 0.0449 0.1352
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0138 0.3062
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0189 0.0449 0.0405
Trypanosoma cruzi target of rapamycin kinase 3 0.0189 0.0449 0.1352
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Brugia malayi MH2 domain containing protein 0.0144 0.0279 0.577
Echinococcus granulosus serine protein kinase ATM 0.0107 0.0138 0.0092
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0279 0.6204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0189 0.0449 1
Giardia lamblia GTOR 0.0189 0.0449 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0107 0.0138 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0107 0.0138 0.0092
Toxoplasma gondii target of rapamycin (TOR), putative 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trypanosoma cruzi hypothetical protein, conserved 0.0951 0.3325 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0189 0.0449 0.1352
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0107 0.0138 0.2269
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0119 0.0184 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Echinococcus multilocularis serine protein kinase ATM 0.0107 0.0138 0.0092
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0138 0.3062
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0184 0.4087
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0107 0.0138 0.0414
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0119 0.0184 0.4087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0189 0.0449 0.0405
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0189 0.0449 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2718 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0138 0.3062
Loa Loa (eye worm) hypothetical protein 0.0119 0.0184 0.4087
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0107 0.0138 0.0092
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Leishmania major hypothetical protein, conserved 0.0987 0.3462 1
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0107 0.0138 0.0414
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0189 0.0449 0.0405
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0119 0.0184 0.1478
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0189 0.0449 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0189 0.0449 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0279 0.6204
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0046 0.1025
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0189 0.0449 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0107 0.0138 0.2269
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0189 0.0449 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0107 0.0138 0.2269
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0189 0.0449 0.0405
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0189 0.0449 0.1352
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0189 0.0449 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0107 0.0138 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0189 0.0449 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0189 0.0449 0.1352
Loa Loa (eye worm) hypothetical protein 0.0083 0.0046 0.1025

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.03224 uM PubChem BioAssay. Dose response for HTS for Beta-2AR agonists via FAP method from Powderset1. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) = 0.0798 uM PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448] ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10.4179 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) 13.1154 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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