Detailed information for compound 224956

Basic information

Technical information
  • TDR Targets ID: 224956
  • Name: 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pe ntoxypyrazine
  • MW: 261.363 | Formula: C15H23N3O
  • H donors: 0 H acceptors: 2 LogP: 2.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCOc1nccnc1C1=CCCN(C1)C
  • InChi: 1S/C15H23N3O/c1-3-4-5-11-19-15-14(16-8-9-17-15)13-7-6-10-18(2)12-13/h7-9H,3-6,10-12H2,1-2H3
  • InChiKey: KXFOJZBZXFHJEH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentoxy-pyrazine
  • 2-amoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)pyrazine
  • 2-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)-3-pentoxypyrazine
  • 2-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)-3-pentoxy-pyrazine
  • 2-amoxy-3-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)pyrazine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Muscarinic acetylcholine receptor M1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus biogenic amine 5HT receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Schistosoma mansoni amine GPCR Muscarinic acetylcholine receptor M1   460 aa 463 aa 27.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Muscarinic acetylcholine receptor M1   460 aa 462 aa 23.4 %
Loa Loa (eye worm) hypothetical protein Muscarinic acetylcholine receptor M1   460 aa 425 aa 22.1 %
Echinococcus multilocularis serotonin receptor Muscarinic acetylcholine receptor M1   460 aa 432 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0641 0.5 0.5
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0641 0.5 0.5
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0641 0.5 0.5
Schistosoma mansoni tumor necrosis factor receptor related 0.0641 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 16 nM In vitro binding affinity against rat hippocampus M1 receptor using [3H]-pirenzepine (Pz) as radioligand ChEMBL. 1433209
IC50 (binding) = 16 nM In vitro binding affinity against rat hippocampus M1 receptor using [3H]-pirenzepine (Pz) as radioligand ChEMBL. 1433209
IC50 (binding) = 19 nM In vitro binding affinity against rat hippocampus M1 receptor using [3H]-oxotremorine-M (Oxo-M) as radioligand ChEMBL. 1433209
IC50 (binding) = 19 nM In vitro binding affinity against rat hippocampus M1 receptor using [3H]-oxotremorine-M (Oxo-M) as radioligand ChEMBL. 1433209
Max (functional) = 29 % Efficacy at M1 receptor measured by the ability to inhibit the electrically stimulated twitch of the rabbit vas deferens ChEMBL. 1433209

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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