Detailed information for compound 172515

Basic information

Technical information
  • TDR Targets ID: 172515
  • Name: 7-pyridin-3-yl-1-azabicyclo[2.2.2]octane
  • MW: 188.269 | Formula: C12H16N2
  • H donors: 0 H acceptors: 1 LogP: 1.6 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cn1)C1CC2CCN1CC2
  • InChi: 1S/C12H16N2/c1-2-11(9-13-5-1)12-8-10-3-6-14(12)7-4-10/h1-2,5,9-10,12H,3-4,6-8H2
  • InChiKey: YJYPZLAZNIGNRP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-pyridyl)quinuclidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, nicotinic, alpha 7 (neuronal) Starlite/ChEMBL References
Homo sapiens cholinergic receptor, nicotinic, beta 2 (neuronal) References
Homo sapiens cholinergic receptor, nicotinic, alpha 4 (neuronal) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Putative nachr subunit Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Onchocerca volvulus Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum IPR006201,Neurotransmitter-gated ion-channel;IPR006029,Neurotransmitter-gated ion-channel transmembrane region,domain-containing Get druggable targets OG5_130932 All targets in OG5_130932
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Get druggable targets OG5_128160 All targets in OG5_128160
Brugia malayi Cation transporter family protein Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-7 precursor, putative Get druggable targets OG5_130932 All targets in OG5_130932
Schistosoma japonicum ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative Get druggable targets OG5_130932 All targets in OG5_130932
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130932 All targets in OG5_130932
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cation transporter family protein cholinergic receptor, nicotinic, beta 2 (neuronal) 502 aa 482 aa 32.4 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative cholinergic receptor, nicotinic, alpha 7 (neuronal) 502 aa 513 aa 33.9 %
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) nM Binding affinity at homopentameric Nicotinic acetylcholine receptor alpha7 subtype using [3H]-S-(-)-nicotine as radioligand; Not determined ChEMBL. 10447950
Ki (binding) 0 nM Binding affinity at homopentameric Nicotinic acetylcholine receptor alpha7 subtype using [3H]-S-(-)-nicotine as radioligand; Not determined ChEMBL. 10447950
Ki (binding) = 1 nM Binding affinity at heteropentameric Nicotinic acetylcholine receptor alpha4-beta2 subtype using [3H]-bungarotoxin as radioligand ChEMBL. 10447950
Ki (binding) = 1 nM Binding affinity at heteropentameric Nicotinic acetylcholine receptor alpha4-beta2 subtype using [3H]-bungarotoxin as radioligand ChEMBL. 10447950
Ki (binding) = 2.9 nM Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes ChEMBL. 23126648
Ki (binding) = 40 nM Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cells ChEMBL. 23126648

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

2 literature references were collected for this gene.

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