Detailed information for compound 1571956

Basic information

Technical information
  • TDR Targets ID: 1571956
  • Name: (2R,3S,5R,6S)-3,5-dimethyl-N-(2-methylpropyl) -4-oxo-2,6-di(thiophen-2-yl)piperidine-1-carb oxamide
  • MW: 390.563 | Formula: C20H26N2O2S2
  • H donors: 1 H acceptors: 2 LogP: 3.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CNC(=O)N1[C@H](c2cccs2)[C@@H](C)C(=O)[C@H]([C@@H]1c1cccs1)C)C
  • InChi: 1S/C20H26N2O2S2/c1-12(2)11-21-20(24)22-17(15-7-5-9-25-15)13(3)19(23)14(4)18(22)16-8-6-10-26-16/h5-10,12-14,17-18H,11H2,1-4H3,(H,21,24)/t13-,14+,17+,18-
  • InChiKey: BAFUROKWXMWAAP-PURYLZLUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3S,5R,6S)-N-isobutyl-3,5-dimethyl-4-oxo-2,6-bis(2-thienyl)piperidine-1-carboxamide
  • (2R,3S,5R,6S)-N-isobutyl-3,5-dimethyl-4-oxo-2,6-bis(2-thienyl)-1-piperidinecarboxamide
  • (2R,3S,5R,6S)-N-isobutyl-4-keto-3,5-dimethyl-2,6-bis(2-thienyl)piperidine-1-carboxamide
  • D410-0135
  • NCGC00119620-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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
Loa Loa (eye worm) transcription factor SMAD2 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
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0189 0.259 0.376
Schistosoma mansoni serine/threonine protein kinase 0.0189 0.259 0.259
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.0187 0.2552 0.2562
Brugia malayi Protein kinase domain containing protein 0.0189 0.259 0.259
Loa Loa (eye worm) hypothetical protein 0.0187 0.2552 0.2562
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
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
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0447 0.6889 0.6915
Schistosoma mansoni protein kinase 0.0447 0.6889 0.6889
Brugia malayi hypothetical protein 0.0187 0.2552 0.2552
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0632 0.9962 1
Schistosoma mansoni protein kinase 0.0634 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1841 0.1848
Schistosoma mansoni hypothetical protein 0.0187 0.2552 0.2552
Echinococcus multilocularis 0.0447 0.6889 1
Trypanosoma brucei 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
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0187 0.2552 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0189 0.259 0.259
Echinococcus granulosus protein kinase 0.0447 0.6889 0.6915
Loa Loa (eye worm) hypothetical protein 0.0632 0.9962 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.2552 0.2562
Schistosoma mansoni protein kinase 0.0189 0.259 0.259
Brugia malayi MH2 domain containing protein 0.0144 0.1841 0.1841
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0189 0.259 0.26
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0189 0.259 0.26
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0189 0.259 0.376
Onchocerca volvulus 0.0187 0.2552 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1841 0.1848
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
Brugia malayi Temporarily assigned gene name protein 59 0.0187 0.2552 0.2552
Loa Loa (eye worm) hypothetical protein 0.0187 0.2552 0.2562

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1778 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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