Detailed information for compound 311002

Basic information

Technical information
  • TDR Targets ID: 311002
  • Name: 3-ethynyl-5-[[(2S)-1-methylpyrrolidin-2-yl]me thoxy]pyridine
  • MW: 216.279 | Formula: C13H16N2O
  • H donors: 0 H acceptors: 1 LogP: 1.66 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#Cc1cncc(c1)OC[C@@H]1CCCN1C
  • InChi: 1S/C13H16N2O/c1-3-11-7-13(9-14-8-11)16-10-12-5-4-6-15(12)2/h1,7-9,12H,4-6,10H2,2H3/t12-/m0/s1
  • InChiKey: ZDTSCWZPUHXKPB-LBPRGKRZSA-N  

Network

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Synonyms

  • 3-ethynyl-5-[[(2S)-1-methyl-2-pyrrolidinyl]methoxy]pyridine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cholinergic receptor, nicotinic, alpha 3 (neuronal) Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha4/beta2 Starlite/ChEMBL References
Rattus norvegicus Neuronal acetylcholine receptor; alpha3/beta4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 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
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 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
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Get druggable targets OG5_128160 All targets in OG5_128160
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160
Echinococcus granulosus nicotinic acetylcholine receptor alpha 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
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Get druggable targets OG5_128160 All targets in OG5_128160

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 500 aa 33.0 %
Onchocerca volvulus 39S ribosomal protein L13, mitochondrial homolog Neuronal acetylcholine receptor; alpha3/beta4   499 aa 477 aa 36.9 %
Brugia malayi acetylcholine receptor alpha subunit precursor, putative Neuronal acetylcholine receptor; alpha3/beta4   499 aa 493 aa 41.6 %
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) Neuronal acetylcholine receptor; alpha3/beta4   499 aa 500 aa 29.2 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta4   499 aa 477 aa 36.9 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta4   499 aa 485 aa 38.6 %
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 478 aa 32.4 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative Neuronal acetylcholine receptor; alpha3/beta4   499 aa 495 aa 40.4 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta4   499 aa 549 aa 24.0 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 538 aa 24.9 %
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative Neuronal acetylcholine receptor; alpha3/beta4   499 aa 517 aa 36.0 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta4   499 aa 509 aa 42.6 %
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 569 aa 25.8 %
Schistosoma mansoni nAChR subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 546 aa 26.0 %
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 488 aa 32.0 %
Schistosoma japonicum Neuronal acetylcholine receptor subunit alpha-3 precursor, putative Neuronal acetylcholine receptor; alpha3/beta4   499 aa 514 aa 26.1 %
Echinococcus granulosus acetylcholine receptor subunit beta 1 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 523 aa 35.9 %
Brugia malayi Cation transporter family protein Neuronal acetylcholine receptor; alpha3/beta4   499 aa 489 aa 33.9 %
Loa Loa (eye worm) acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 520 aa 41.9 %
Echinococcus multilocularis nAChR subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 478 aa 28.7 %
Drosophila melanogaster nicotinic Acetylcholine Receptor alpha2 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 516 aa 42.8 %
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein Neuronal acetylcholine receptor; alpha3/beta4   499 aa 507 aa 25.2 %
Onchocerca volvulus Neuronal acetylcholine receptor; alpha3/beta4   499 aa 493 aa 38.5 %
Brugia malayi Cation transporter family protein cholinergic receptor, nicotinic, alpha 3 (neuronal) 505 aa 486 aa 34.6 %
Onchocerca volvulus Putative zinc finger protein Neuronal acetylcholine receptor; alpha3/beta4   499 aa 521 aa 42.8 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta4   499 aa 495 aa 44.2 %
Loa Loa (eye worm) hypothetical protein Neuronal acetylcholine receptor; alpha3/beta4   499 aa 495 aa 42.4 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog Neuronal acetylcholine receptor; alpha3/beta4   499 aa 495 aa 44.2 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 508 aa 40.4 %
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit Neuronal acetylcholine receptor; alpha3/beta4   499 aa 485 aa 32.8 %
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 Neuronal acetylcholine receptor; alpha3/beta4   499 aa 569 aa 25.5 %
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor Neuronal acetylcholine receptor; alpha3/beta4   499 aa 476 aa 39.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0146 0.5033 0.5033
Echinococcus multilocularis glutamate receptor NMDA 0.0174 0.6645 0.6645
Echinococcus granulosus nmda type glutamate receptor 0.0182 0.7127 0.7095
Echinococcus multilocularis nmda type glutamate receptor 0.0182 0.7127 0.7127
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0146 0.5033 0.5033
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0146 0.5033 0.4977
Echinococcus multilocularis glycine receptor subunit beta 0.006 0.0112 0.0112
Echinococcus granulosus glutamate receptor NMDA 0.0174 0.6645 0.6607
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0146 0.5033 0.5033
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.006 0.0112 0.0112
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0146 0.5033 0.4977
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.006 0.0112 0.0112
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.006 0.0112 0.0112
Echinococcus multilocularis glycine receptor subunit beta 0.006 0.0112 0.0112
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0146 0.5033 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0146 0.5033 1
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.006 0.0112 0.0112
Echinococcus multilocularis glycine receptor subunit alpha 1 0.006 0.0112 0.0112
Onchocerca volvulus Putative nachr subunit 0.0146 0.5033 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.006 0.0112 0.0112
Echinococcus multilocularis nAChR subunit 0.006 0.0112 0.0112
Schistosoma mansoni glutamate receptor NMDA 0.0198 0.8069 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.006 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0146 0.5033 1
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0146 0.5033 0.4977
Echinococcus multilocularis nmda type glutamate receptor 0.0232 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.6 nM Inhibition of [3H]-Epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2 ChEMBL. 15771418
Ki (binding) = 1.6 nM Inhibition of [3H]-Epibatidine binding to rat Nicotinic acetylcholine receptor alpha4-beta2 ChEMBL. 15771418
Ki (binding) = 2.5 nM Inhibition of [3H]-Epibatidine binding to Nicotinic acetylcholine receptor alpha2-beta2 ChEMBL. 15771418
Ki (binding) = 8.2 nM Inhibition of [3H]-Epibatidine binding to Nicotinic acetylcholine receptor alpha3-beta2 ChEMBL. 15771418
Ki (binding) = 8.2 nM Inhibition of [3H]-Epibatidine binding to Nicotinic acetylcholine receptor alpha3-beta2 ChEMBL. 15771418
Ki (binding) = 710 nM Inhibition of [3H]-Epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta4 ChEMBL. 15771418
Ki (binding) = 750 nM Inhibition of [3H]-Epibatidine binding to Nicotinic acetylcholine receptor alpha2-beta4 ChEMBL. 15771418
Ki (binding) = 6800 nM Inhibition of [3H]-Epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4 ChEMBL. 15771418
Ki (binding) = 6800 nM Inhibition of [3H]-Epibatidine binding to rat Nicotinic acetylcholine receptor alpha3-beta4 ChEMBL. 15771418
Selectivity (binding) = 4250 Selectivity against Nicotinic acetylcholine receptor subtypes alpha3-beta4 and alpha4-beta2 ChEMBL. 15771418

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

1 literature reference was collected for this gene.

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