Compound Detail
CHEMBL451671
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OCCCc1ccc[n+](CCCCCc2cc(CCCCC[n+]3cccc(CCCO)c3)c(CCCCC[n+]3cccc(CCCO)c3)cc2CCCCC[n+]2cccc(CCCO)c2)c1.[Br-].[Br-].[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL451671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVWCMLUJOZQZBR-UHFFFAOYSA-J |
| Parent Compound | CHEMBL1186146 |
| Active Moiety | CHEMBL1186146 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
903.4
MW (Da)
8.19
ALogP
4
HBA
4
HBD
96.4
PSA (Ų)
0.02
QED
2
Ro5 Violations
36
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-6 CHEMBL4747 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor subunit alpha-6 | IC50 | = | 3.0 | nM | 8.52 | Antagonist activity at alpha6 nAChR in rat striatum assessed as inhibition of ni... | 21147530 |
| Unchecked | IC50 | = | 3.38 | nM | 8.47 | Inhibition of nAChR-mediated nicotine-evoked [3H]DA release in superfused rat st... | 18851914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21147530 | 10.1016/j.bmcl.2010.11.070 | Neuronal acetylcholine receptor subunit alpha-6 | 3 |
| 18851914 | 10.1016/j.bmcl.2008.09.084 | Unchecked | 2 |
| 18851914 | 10.1016/j.bmcl.2008.09.084 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 18851914 | 10.1016/j.bmcl.2008.09.084 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
Data from ChEMBL 36 via Core Engine