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Compound Detail

CHEMBL187992

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COc1ccc2c(c1)CC1CNCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187992
Phase Preclinical
Structure Type MOL
InChI Key IJGXBJUJDSODSN-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

203.3
MW (Da)
1.94
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.75
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 C13H17NO
MW 203.28
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.80

Activity Summary

Ki 4 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.85 8.85 1.4 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.49 8.49 3.2 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.09 6.09 810.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.4 nM 8.85 Binding affinity against nicotinic acetylcholine receptor alpha4-beta2 in human ... 15908213
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 3.2 nM 8.49 Inhibition of [3H]-nicotine binding to nicotinic acetylcholine receptor alpha4-b... 15908213
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 810.0 nM 6.09 Inhibition of [3H]epibatidine binding to nicotinic acetylcholine receptor alpha3... 15908213
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2400.0 nM 5.62 Inhibition of [3H]alpha-bungarotoxin binding to nicotinic acetylcholine receptor... 15908213

Literature References

PubMed DOI Target Context # Activities
15908213 10.1016/j.bmcl.2005.04.036 Neuronal acetylcholine receptor; alpha4/beta2 4
15908213 10.1016/j.bmcl.2005.04.036 Neuronal acetylcholine receptor; alpha3/beta4 1
15908213 10.1016/j.bmcl.2005.04.036 Unchecked 1
15908213 10.1016/j.bmcl.2005.04.036 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine