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Compound Detail

CHEMBL2381566

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CN1CCC[C@H]1COC(=O)c1ccc(OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381566
Phase Preclinical
Structure Type MOL
InChI Key CSWXXYOKFXHTOD-SFHVURJKSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.52
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO3
MW 325.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.39

Activity Summary

IC50 5 meas. best 8.38
Ki 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.92 8.92 1.2 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 8.38 6.1367 4.2 3
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.96 5.96 1100.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.64 5.64 2300.0 1
Nicotinic acetylcholine receptor alpha4/beta2/alpha5
CHEMBL3038461
 IC50 4.75 4.75 17800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.2 nM 8.92 Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human... 23561269
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 4.2 nM 8.38 Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human... 23561269
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1100.0 nM 5.96 Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed i... 23561269
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 2300.0 nM 5.64 Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed i... 23561269
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 3600.0 nM 5.44 Antagonist activity at (alpha4beta2)2alpha4 nAChR (unknown origin) expressed in ... 23561269
Nicotinic acetylcholine receptor alpha4/beta2/alpha5 IC50 = 17800.0 nM 4.75 Antagonist activity at (alpha4beta2)2alpha5 nAChR (unknown origin) expressed in ... 23561269
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 25800.0 nM 4.59 Antagonist activity at (alpha4beta2)2beta2 nAChR (unknown origin) expressed in X... 23561269

Literature References

PubMed DOI Target Context # Activities
23561269 10.1016/j.bmc.2013.03.024 Neuronal acetylcholine receptor; alpha4/beta2 7
23561269 10.1016/j.bmc.2013.03.024 Neuronal acetylcholine receptor subunit alpha-7 3
23561269 10.1016/j.bmc.2013.03.024 Nicotinic acetylcholine receptor alpha4/beta2/alpha5 1

Data from ChEMBL 36 via Core Engine