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Compound Detail

CHEMBL2381563

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

Basic Information

ChEMBL ID CHEMBL2381563
Phase Preclinical
Structure Type MOL
InChI Key SITVIGRZUIUBEV-LBPRGKRZSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

253.7
MW (Da)
2.59
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16ClNO2
MW 253.73
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.50

Activity Summary

IC50 5 meas. best 7.41
Ki 2 meas. best 7.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.95 7.95 11.2 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.41 5.6233 39.4 3
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.35 5.35 4500.0 1
Nicotinic acetylcholine receptor alpha4/beta2/alpha5
CHEMBL3038461
 IC50 5.22 5.22 6000.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.05 5.05 8900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 11.2 nM 7.95 Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human... 23561269
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 39.4 nM 7.41 Displacement of [3H]cytisine from human alpha4beta2 nAChR overexpressed in human... 23561269
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 3600.0 nM 5.44 Antagonist activity at (alpha4beta2)2beta2 nAChR (unknown origin) expressed in X... 23561269
Neuronal acetylcholine receptor subunit alpha-7 Ki = 4500.0 nM 5.35 Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed i... 23561269
Nicotinic acetylcholine receptor alpha4/beta2/alpha5 IC50 = 6000.0 nM 5.22 Antagonist activity at (alpha4beta2)2alpha5 nAChR (unknown origin) expressed in ... 23561269
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 8900.0 nM 5.05 Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR overexpressed i... 23561269
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 95000.0 nM 4.02 Antagonist activity at (alpha4beta2)2alpha4 nAChR (unknown origin) expressed in ... 23561269

Literature References

PubMed DOI Target Context # Activities
23561269 10.1016/j.bmc.2013.03.024 Neuronal acetylcholine receptor; alpha4/beta2 5
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