Detailed information for compound 1358557

Basic information

Technical information
  • TDR Targets ID: 1358557
  • Name: (2R,3S,5R,6S)-3,5-dimethyl-4-oxo-N-propyl-2,6 -di(thiophen-2-yl)piperidine-1-carboxamide
  • MW: 376.536 | Formula: C19H24N2O2S2
  • H donors: 1 H acceptors: 2 LogP: 3.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCNC(=O)N1[C@H](c2cccs2)[C@@H](C)C(=O)[C@H]([C@@H]1c1cccs1)C
  • InChi: 1S/C19H24N2O2S2/c1-4-9-20-19(23)21-16(14-7-5-10-24-14)12(2)18(22)13(3)17(21)15-8-6-11-25-15/h5-8,10-13,16-17H,4,9H2,1-3H3,(H,20,23)/t12-,13+,16+,17-
  • InChiKey: DBSPZGFBTNTCJY-GANFFNEQSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2R,3S,5R,6S)-3,5-dimethyl-4-oxo-N-propyl-2,6-bis(2-thienyl)piperidine-1-carboxamide
  • (2R,3S,5R,6S)-3,5-dimethyl-4-oxo-N-propyl-2,6-bis(2-thienyl)-1-piperidinecarboxamide
  • (2R,3S,5R,6S)-4-keto-3,5-dimethyl-N-propyl-2,6-bis(2-thienyl)piperidine-1-carboxamide
  • D410-0074
  • NCGC00119596-01

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
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0189 0.259 0.26
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.0187 0.2552 0.3705
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0447 0.6889 0.6915
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0187 0.2552 0.2552
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0187 0.2552 0.2552
Brugia malayi hypothetical protein 0.0187 0.2552 0.2552
Schistosoma mansoni protein kinase 0.0447 0.6889 0.6889
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0632 0.9962 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1841 0.1848
Schistosoma mansoni protein kinase 0.0634 1 1
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0187 0.2552 0.5
Schistosoma mansoni hypothetical protein 0.0187 0.2552 0.2552
Echinococcus multilocularis 0.0447 0.6889 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0189 0.259 0.376
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.0187 0.2552 0.2562
Schistosoma mansoni serine/threonine protein kinase 0.0189 0.259 0.259
Loa Loa (eye worm) hypothetical protein 0.0187 0.2552 0.2562
Brugia malayi Protein kinase domain containing protein 0.0189 0.259 0.259
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1841 0.1848
Onchocerca volvulus 0.0187 0.2552 1
Schistosoma mansoni vam6/vps39 related 0.0187 0.2552 0.2552
Schistosoma mansoni rap gtpase-activating protein 0.0187 0.2552 0.2552
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.0189 0.259 0.26
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0189 0.259 0.376
Echinococcus granulosus Vam6:Vps39 protein 0.0187 0.2552 0.2562
Loa Loa (eye worm) hypothetical protein 0.0187 0.2552 0.2562
Brugia malayi Temporarily assigned gene name protein 59 0.0187 0.2552 0.2552
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0187 0.2552 0.5
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0187 0.2552 0.5
Echinococcus granulosus protein kinase 0.0447 0.6889 0.6915
Schistosoma mansoni serine/threonine protein kinase 0.0189 0.259 0.259
Schistosoma mansoni protein kinase 0.0189 0.259 0.259
Loa Loa (eye worm) hypothetical protein 0.0187 0.2552 0.2562
Loa Loa (eye worm) hypothetical protein 0.0632 0.9962 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0189 0.259 0.26
Brugia malayi MH2 domain containing protein 0.0144 0.1841 0.1841
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0189 0.259 0.376
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0189 0.259 0.26

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 63.0957 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) 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

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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