Compound Detail
CHEMBL54860
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Basic Information
| ChEMBL ID | CHEMBL54860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBAIXNUCEGCLDC-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
160.2
MW (Da)
1.04
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589 | Ki | 7.24 | 7.0467 | 58.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 58.0 | nM | 7.24 | Binding affinity towards nicotinic acetylcholine receptor alpha4-beta2 | 15050612 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 113.0 | nM | 6.95 | Binding affinity towards nicotinic acetylcholine receptor alpha4-beta2 from rat ... | 14698195 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 113.0 | nM | 6.95 | Affinity to alpha-4-beta-2 AChR | 16412637 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15050612 | 10.1016/j.bmcl.2003.07.035 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 14698195 | 10.1016/j.bmcl.2003.10.033 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 16412637 | 10.1016/j.bmcl.2005.12.073 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine