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Compound Detail

CHEMBL306959

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Clc1ccc([C@H]2CC3CCC2N3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306959
Phase Preclinical
Structure Type MOL
InChI Key NLPRAJRHRHZCQQ-HWOCKDDLSA-N

Known Names

(+/-)-Nat-Epibatidine
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
1
Known Names

Molecular Properties

208.7
MW (Da)
2.34
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H13ClN2
MW 208.69
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.83

Activity Summary

EC50 1 meas. best 6.28
Ki 1 meas. best 10.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.59 10.59 0.0 1
Unchecked
CHEMBL612545
 EC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.026 nM 10.59 Displacement of [3H]epibatidine from rat cerebral cortex alpha4beta2* nAChR incu... 22742586
Unchecked EC50 = 520.0 nM 6.28 Induction of sodium-22 influx in human TE-671 cells 28605676

Literature References

PubMed DOI Target Context # Activities
22742586 10.1021/jm300575y Mus musculus 4
22742586 10.1021/jm300575y Neuronal acetylcholine receptor subunit alpha-7 2
22742586 10.1021/jm300575y Neuronal acetylcholine receptor; alpha3/beta4 2
22742586 10.1021/jm300575y Neuronal acetylcholine receptor; alpha4/beta2 2
22742586 10.1021/jm300575y Unchecked 1
28605676 10.1016/j.ejmech.2017.06.002 Unchecked 1

Data from ChEMBL 36 via Core Engine