Compound Detail
CHEMBL106542
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CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL106542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPCPKEVLJBWMIX-ARDORAJISA-L |
| Parent Compound | CHEMBL1179963 |
| Active Moiety | CHEMBL1179963 |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
464.7
MW (Da)
5.62
ALogP
2
HBA
0
HBD
14.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.42
Ki 1 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 6.48 | 6.48 | 330.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 5.42 | 5.42 | 3760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 330.0 | nM | 6.48 | Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated... | 12372503 |
| Rattus norvegicus | IC50 | = | 3760.0 | nM | 5.42 | Compound was evaluated for inhibiting NIC-evoked [86Rb+] efflux from rat thalami... | 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 |
| 12372503 | 10.1016/s0960-894x(02)00687-x | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine