EPIBATIDINE

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII M6K314F1XX
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 NLPRAJRHRHZCQQ-UHFFFAOYSA-N
Smiles Clc1ccc(cn1)C2CC3CCC2N3
InChI
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H13ClN2
Molecular Weight 208.69
AlogP 1.84
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 24.92
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 14.0

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
- 0.037-160 - 0.01-0.07 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
- - - 0.07 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor
- 0.037-160 - 0.01-0.07 -
Unclassified protein
- - - 0.3 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aplysia californica
- - - 1 -
Drosophila
- - - 290 -
Drosophila melanogaster
- 430 - - -
Gallus gallus
- - - 0.01 -
Homo sapiens
- 31-160 - 0.07 -
Lymnaea stagnalis
- - - 0.3 -
Mus musculus
- 0.037 - - -

Cross References

Resources Reference
ChEMBL CHEMBL6623
FDA SRS M6K314F1XX
PubChem 1204
SureChEMBL SCHEMBL316978
CONTENTS