Detailed information for compound 1408728

Basic information

Technical information
  • TDR Targets ID: 1408728
  • Name: [4-(phenylmethyl)piperidin-1-yl]-(1-propylsul fonylpiperidin-4-yl)methanone
  • MW: 392.555 | Formula: C21H32N2O3S
  • H donors: 0 H acceptors: 3 LogP: 3.06 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCS(=O)(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Cc1ccccc1
  • InChi: 1S/C21H32N2O3S/c1-2-16-27(25,26)23-14-10-20(11-15-23)21(24)22-12-8-19(9-13-22)17-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3
  • InChiKey: NDXNKKPUFGZOME-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-(phenylmethyl)-1-piperidyl]-(1-propylsulfonyl-4-piperidyl)methanone
  • [4-(phenylmethyl)-1-piperidinyl]-(1-propylsulfonyl-4-piperidinyl)methanone
  • [4-(benzyl)-1-piperidyl]-(1-propylsulfonyl-4-piperidyl)methanone
  • 4-benzyl-1-{[1-(propylsulfonyl)piperidin-4-yl]carbonyl}piperidine
  • MLS000046575
  • SMR000032586
  • EU-0064759

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0831 0.3911 0.3911
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.1835 1 1
Loa Loa (eye worm) hypothetical protein 0.0956 0.4673 0.4673
Trypanosoma brucei rac serine-threonine kinase, putative 0.0214 0.0172 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0734 0.3323 0.9403
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0768 0.3531 0.3531
Echinococcus granulosus protein kinase c iota type 0.0338 0.0921 0.226
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0606 0.1324
Entamoeba histolytica protein kinase, putative 0.0214 0.0172 0.0096
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0172 1
Loa Loa (eye worm) thyroid receptor interactor 0.0289 0.0626 0.0626
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0606 0.1324
Echinococcus multilocularis rho associated protein kinase 0.0594 0.2475 0.6868
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0172 1
Schistosoma mansoni serine/threonine protein kinase 0.0594 0.2475 0.6978
Entamoeba histolytica protein kinase, putative 0.0214 0.0172 0.0096
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0192 0.0036 0.0036
Schistosoma mansoni serine/threonine protein kinase 0.0768 0.3531 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.0606 0.0606
Loa Loa (eye worm) AGC/PKN protein kinase 0.0734 0.3323 0.3323
Brugia malayi Protein kinase c protein 2 0.0384 0.1204 0.1171
Schistosoma mansoni serine/threonine protein kinase 0.059 0.2452 0.6912
Echinococcus granulosus serine:threonine protein kinase N2 0.0522 0.2038 0.5571
Echinococcus granulosus protein kinase C gamma type 0.0464 0.169 0.4539
Loa Loa (eye worm) hypothetical protein 0.1043 0.5196 0.5196
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0212 0.0159 0.0159
Loa Loa (eye worm) AGC/AKT protein kinase 0.0214 0.0172 0.0172
Onchocerca volvulus 0.0588 0.2439 0.6235
Echinococcus granulosus rho-associated protein kinase 1 0.0594 0.2475 0.6868
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0172 1
Brugia malayi Fes/CIP4 homology domain containing protein 0.0289 0.0626 0.0592
Loa Loa (eye worm) hypothetical protein 0.0831 0.3911 0.3911
Schistosoma mansoni serine/threonine protein kinase 0.059 0.2452 0.6912
Onchocerca volvulus 0.0594 0.2475 0.6329
Schistosoma mansoni serine/threonine protein kinase 0.0212 0.0159 0.0352
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0172 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0212 0.0159 0.0159
Echinococcus multilocularis serine:threonine protein kinase N2 0.0627 0.2678 0.7468
Loa Loa (eye worm) hypothetical protein 0.0831 0.3911 0.3911
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0212 0.0159 0.0159
Trichomonas vaginalis AGC family protein kinase 0.0212 0.0159 0.7484
Echinococcus granulosus protein kinase c epsilon type 0.0768 0.3531 1
Loa Loa (eye worm) AGC/NDR protein kinase 0.0212 0.0159 0.0159
Echinococcus multilocularis protein kinase c iota type 0.0338 0.0921 0.226
Trichomonas vaginalis AGC family protein kinase 0.0212 0.0159 0.7484
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0212 0.0159 0.0159
Entamoeba histolytica PH domain containing protein kinase, putative 0.0423 0.1441 1
Onchocerca volvulus 0.0188 0.0012 0.0031
Echinococcus multilocularis Protein kinase C, brain isozyme 0.059 0.2452 0.6799
Echinococcus granulosus serine:threonine protein kinase N2 0.0421 0.1429 0.3766
Schistosoma mansoni atypical protein kinase C 0.0338 0.0921 0.2532
Echinococcus multilocularis protein kinase c epsilon type 0.0768 0.3531 1
Schistosoma mansoni serine/threonine protein kinase 0.0212 0.0159 0.0352
Brugia malayi p70 ribosomal S6 kinase beta 0.0212 0.0159 0.0123
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0237 0.0313 0.0457
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0172 1
Schistosoma mansoni serine/threonine kinase 0.0212 0.0159 0.0352
Brugia malayi protein kinase C II. 0.0768 0.3531 0.3508
Echinococcus granulosus RNA directed DNA polymerase 0.0237 0.0313 0.0457
Brugia malayi Protein kinase domain containing protein 0.0212 0.0159 0.0123
Brugia malayi Protein kinase domain containing protein 0.0212 0.0159 0.0123
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0258 0.0441 0.0441
Echinococcus multilocularis serine:threonine protein kinase N2 0.0734 0.3323 0.9382
Loa Loa (eye worm) hypothetical protein 0.0237 0.0313 0.0313
Brugia malayi hypothetical protein 0.0286 0.0606 0.0571
Onchocerca volvulus 0.0831 0.3911 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0522 0.2038 0.5571
Schistosoma mansoni serine/threonine protein kinase 0.0212 0.0159 0.0352
Loa Loa (eye worm) hypothetical protein 0.0188 0.0012 0.0012
Echinococcus granulosus Protein kinase C brain isozyme 0.059 0.2452 0.6799
Brugia malayi Hr1 repeat family protein 0.0734 0.3323 0.3299
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0172 1
Echinococcus multilocularis RNA directed DNA polymerase 0.0237 0.0313 0.0457
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0172 1
Toxoplasma gondii AGC kinase 0.0212 0.0159 0.5
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0172 1
Loa Loa (eye worm) hypothetical protein 0.0363 0.1075 0.1075
Brugia malayi Protein kinase domain containing protein 0.0214 0.0172 0.0136
Trichomonas vaginalis AGC family protein kinase 0.0212 0.0159 0.7484
Echinococcus multilocularis serine threonine protein kinase 0.0464 0.169 0.4539
Echinococcus granulosus serine:threonine protein kinase N2 0.0734 0.3323 0.9382

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0738 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 89.1251 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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