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Compound Detail

CHEMBL61616

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CN(C)CCOc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL61616
Phase Preclinical
Structure Type MOL
InChI Key NNKLMOMWOOXRDH-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

166.2
MW (Da)
1.02
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H14N2O
MW 166.22
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.68

Activity Summary

Ki 8 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.68 7.2933 21.0 3
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 7.68 7.6167 21.0 3
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.62 7.555 24.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor Ki = 21.0 nM 7.68 Binding affinity towards nicotinic acetylcholine receptor using [3H]nicotine as ... 12113825
Neuronal acetylcholine receptor Ki = 21.0 nM 7.68 The binding affinity towards nicotinic acetylcholine receptor 12361399
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 21.0 nM 7.68 Binding affinity towards nicotinic acetylcholine receptor alpha4-beta2 from rat ... 14698195
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 21.0 nM 7.68 Affinity to alpha-4-beta-2 AChR 16412637
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 24.0 nM 7.62 Displacement of [3H]-(-)-nicotine from alpha4beta2 nicotine acetylcholine recept... 26142318
Neuronal acetylcholine receptor Ki = 32.6 nM 7.49 Ability to displace radioligand [3H](-)-cytisine from Nicotinic acetylcholine re... 12392742
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 32.6 nM 7.49 Displacement of [3H]-(-)-cytisine from alpha4beta2 nicotine acetylcholine recept... 26142318
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 300.0 nM 6.52 Displacement of [3H]nicotine from Homo sapiens (human) alpha4beta2 nicotinic ace... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-005-0137-8 Neuronal acetylcholine receptor; alpha4/beta2 2
26142318 10.1016/j.bmc.2015.06.034 Neuronal acetylcholine receptor; alpha4/beta2 2
12392742 10.1016/s0960-894x(02)00740-0 Neuronal acetylcholine receptor 1
12113825 10.1016/s0960-894x(02)00298-6 Neuronal acetylcholine receptor 1
12361399 10.1021/jm020188s Neuronal acetylcholine receptor 1
14698195 10.1016/j.bmcl.2003.10.033 Neuronal acetylcholine receptor; alpha4/beta2 1
16412637 10.1016/j.bmcl.2005.12.073 Neuronal acetylcholine receptor; alpha4/beta2 1
16765047 10.1016/j.bmcl.2006.05.080 Neuronal acetylcholine receptor subunit alpha-7 1
26142318 10.1016/j.bmc.2015.06.034 Mus musculus 1

Data from ChEMBL 36 via Core Engine