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Compound Detail

CHEMBL55606

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CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55606
Phase Preclinical
Structure Type MOL
InChI Key RSLCPVZCHBQILE-FTBISJDPSA-M
Parent Compound CHEMBL1179038
Active Moiety CHEMBL1179038
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

331.6
MW (Da)
5.66
ALogP
1
HBA
0
HBD
7.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H39IN2
MW 458.47
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.28

Activity Summary

Ki 5 meas. best 9.85
IC50 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.85 9.85 0.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 IC50 8.05 8.05 9.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.85 6.35 140.0 2
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1
Neuronal acetylcholine receptor subunit alpha-6/beta-3
CHEMBL3883329
 Ki 5.75 5.75 1800.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 4.08 4.08 83000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.14 nM 9.85 Binding affinity to alpha4beta2 nAChR (unknown origin) 26164842
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 9.0 nM 8.05 Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using... 15050618
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 140.0 nM 6.85 Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-be... 15050618
Unchecked IC50 = 500.0 nM 6.3 Antagonist activity at nAChR in Sprague-Dawley rat striatal slices assessed as i... 26164842
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1410.0 nM 5.85 Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Spra... 26164842
Neuronal acetylcholine receptor subunit alpha-6/beta-3 Ki = 1800.0 nM 5.75 Displacement of [3H]epibatidine from immunoimmobilized alpha6beta2 nAChR in Spra... 26164842
Neuronal acetylcholine receptor subunit alpha-7 Ki = 83000.0 nM 4.08 Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat... 26164842

Literature References

PubMed DOI Target Context # Activities
26164842 10.1016/j.ejmech.2015.06.039 Neuronal acetylcholine receptor; alpha4/beta2 4
15050618 10.1016/j.bmcl.2003.10.074 Neuronal acetylcholine receptor; alpha4/beta2 2
26164842 10.1016/j.ejmech.2015.06.039 Unchecked 2
15050618 10.1016/j.bmcl.2003.10.074 Neuronal acetylcholine receptor subunit alpha-7 1
19477134 10.1016/j.bmc.2009.05.010 Unchecked 1
26164842 10.1016/j.ejmech.2015.06.039 D(2) dopamine receptor 1
26164842 10.1016/j.ejmech.2015.06.039 Neuronal acetylcholine receptor subunit alpha-6/beta-3 1
26164842 10.1016/j.ejmech.2015.06.039 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine