Compound Detail
CHEMBL104461
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1CCC[C@H]1c1ccc[n+](CCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL104461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPMZIMKIQKJPBW-HWTGJJCHSA-L |
| Parent Compound | CHEMBL1179917 |
| Active Moiety | CHEMBL1179917 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
408.6
MW (Da)
4.06
ALogP
2
HBA
0
HBD
14.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 20000.0 | nM | 4.7 | Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated... | 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 |
Data from ChEMBL 36 via Core Engine