N,N-DIMETHYL-2-(PYRIDIN-3-YLOXY)ETHANAMINE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NNKLMOMWOOXRDH-UHFFFAOYSA-N
Smiles CN(C)CCOc1cccnc1
InChI
InChI=1S/C9H14N2O/c1-11(2)6-7-12-9-4-3-5-10-8-9/h3-5,8H,6-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2O
Molecular Weight 166.22
AlogP 0.8
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 25.36
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 12.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
- - - 300 95
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - 300 95
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 300 -
Rattus norvegicus
- - - - 95

Cross References

Resources Reference
ChEMBL CHEMBL61616
PubChem 10197862
SureChEMBL SCHEMBL12827198
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