Detailed information for compound 1966020

Basic information

Technical information
  • TDR Targets ID: 1966020
  • Name: 3-[(2S)-1-methylpiperidin-2-yl]pyridine
  • MW: 176.258 | Formula: C11H16N2
  • H donors: 0 H acceptors: 1 LogP: 1.57 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCCC[C@H]1c1cccnc1
  • InChi: 1S/C11H16N2/c1-13-8-3-2-6-11(13)10-5-4-7-12-9-10/h4-5,7,9,11H,2-3,6,8H2,1H3/t11-/m0/s1
  • InChiKey: WHAIHNKQZOMXJJ-NSHDSACASA-N  

Network

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Synonyms

  • 3-[(2S)-1-methyl-2-piperidyl]pyridine
  • 3-[(2S)-1-methyl-2-piperidinyl]pyridine

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
Schistosoma mansoni sodium-bile acid cotransporter 0.7713 0.5845 0.5845
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0492 0.0142 0.1676
Trypanosoma brucei acetyl-CoA carboxylase 0.3633 0.2622 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1384 0.0846 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2629 0.1829 1
Echinococcus multilocularis sodium bile acid cotransporter 1.2973 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1384 0.0846 0.3226
Echinococcus granulosus sodium bile acid cotransporter 1.2973 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.3633 0.2622 0.2516
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0492 0.0142 0.0541
Chlamydia trachomatis biotin carboxylase 0.1257 0.0745 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1384 0.0846 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1384 0.0846 0.0846
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2629 0.1829 1
Leishmania major carboxylase, putative 0.1384 0.0846 0.3226
Schistosoma mansoni pyruvate carboxylase 0.1384 0.0846 0.0846
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0492 0.0142 0.1676
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0492 0.0142 0.1676
Schistosoma mansoni sodium-bile acid cotransporter related 1.2973 1 1
Echinococcus multilocularis sodium bile acid cotransporter 1.2973 1 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0492 0.0142 0.0541
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1384 0.0846 0.3226
Onchocerca volvulus 1.2973 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.3633 0.2622 1
Trypanosoma brucei unspecified product 0.091 0.0471 0.1798
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0492 0.0142 0.1676
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1384 0.0846 0.0714
Leishmania major acetyl-CoA carboxylase, putative 0.3633 0.2622 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0492 0.0142 0.0927
Toxoplasma gondii pyruvate carboxylase 0.1384 0.0846 0.3226
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0492 0.0142 0.1676
Echinococcus granulosus sodium bile acid cotransporter 1.2973 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0492 0.0142 0.1676
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1384 0.0846 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1384 0.0846 0.5531
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1384 0.0846 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1384 0.0846 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.2249 0.1529 1
Echinococcus granulosus peroxidasin 0.0701 0.0307 0.0168
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1384 0.0846 0.0714
Schistosoma mansoni acetyl-CoA carboxylase 0.3633 0.2622 0.2622
Echinococcus multilocularis peroxidasin 0.0701 0.0307 0.0168
Echinococcus granulosus sodium bile acid cotransporter 1.2973 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1384 0.0846 0.0846
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0492 0.0142 0.0927
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.3633 0.2622 0.2516
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1384 0.0846 1
Loa Loa (eye worm) hypothetical protein 1.2973 1 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.062 0.0242 0.5
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0492 0.0142 0.0541
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0492 0.0142 0.1676
Schistosoma mansoni peroxidasin 0.0701 0.0307 0.0307
Schistosoma mansoni peroxidasin 0.0701 0.0307 0.0307
Brugia malayi Carboxyl transferase domain containing protein 0.3506 0.2522 0.2285
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1384 0.0846 0.3226
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1384 0.0846 0.5531
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3506 0.2522 0.2285
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0492 0.0142 0.0541
Echinococcus multilocularis sodium bile acid cotransporter 1.2973 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.1384 0.0846 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.062 0.0242 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1384 0.0846 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0492 0.0142 0.0927
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.3633 0.2622 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0492 0.0142 0.0142
Schistosoma mansoni sodium-bile acid cotransporter related 0.5261 0.3908 0.3908

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 400000 nM BindingDB_Patents: Inhibition Assay. The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay (Greenlee et al., J Pharmacol Exp Ther, 1978). Our first studies were with highly purified human CYP2A6 that provided a convenient and relatively high-throughput measure of CYP2A6 inhibition. 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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