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Compound Detail

CHEMBL276745

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[I-].[I-].c1ccc2c(c1)ccc[n+]2CCCCCCCC[n+]1cccc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL276745
Phase Preclinical
Structure Type MOL
InChI Key QVMLKXWAMDYBPU-UHFFFAOYSA-L
Parent Compound CHEMBL1183036
Active Moiety CHEMBL1183036

Known Names

1,8-Di(1-Quinoliniumyl)Octane With Diiodide Ions
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names

Molecular Properties

370.5
MW (Da)
5.61
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30I2N2
MW 624.35
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.05

Activity Summary

Ki 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.62 5.62 2390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 2390.0 nM 5.62 Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its a... 12372503

Literature References

PubMed DOI Target Context # Activities
12372503 10.1016/s0960-894x(02)00687-x Neuronal acetylcholine receptor; alpha4/beta2 1
12372503 10.1016/s0960-894x(02)00687-x Neuronal acetylcholine receptor subunit alpha-7 1
19477134 10.1016/j.bmc.2009.05.010 Unchecked 1

Data from ChEMBL 36 via Core Engine