Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL388684

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(N2CC3CC2CN3)cnc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388684
Phase Preclinical
Structure Type MOL
InChI Key FRVGBUBUZLXEJI-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

223.7
MW (Da)
1.59
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14ClN3
MW 223.71
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.66

Activity Summary

EC50 2 meas. best 6.75
Ki 2 meas. best 10.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.87 10.86 0.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.75 6.745 180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.01349 nM 10.87 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.014 nM 10.85 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 180.0 nM 6.75 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 181.97 nM 6.74 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748

Literature References

PubMed DOI Target Context # Activities
17585748 10.1021/jm070018l Neuronal acetylcholine receptor; alpha4/beta2 4

Data from ChEMBL 36 via Core Engine