Compound Detail
CHEMBL1947048
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Oc1cccc(C(O)CN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)c1
Basic Information
| ChEMBL ID | CHEMBL1947048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBHBANDUUNYIEK-WBFMPTLQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.6
MW (Da)
5.33
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholine-binding protein CHEMBL6084 | Ki | 5.7 | 5.7 | 1995.3 | 1 |
| Soluble acetylcholine receptor CHEMBL1944497 | Ki | 4.5 | 4.5 | 31622.8 | 1 |
| Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492 | Ki | 4.4 | 4.4 | 39810.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholine-binding protein | Ki | = | 1995.26 | nM | 5.7 | Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine binding pro... | 22243960 |
| Soluble acetylcholine receptor | Ki | = | 31622.78 | nM | 4.5 | Displacement of [3H]epibatidine from Aplysia californica acetylcholine binding p... | 22243960 |
| Neuronal acetylcholine receptor subunit alpha-7 | Ki | = | 39810.72 | nM | 4.4 | Displacement of [3H]MLA from nAChR alpha7 receptor in human SH-SY5Y cells by sci... | 22243960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22243960 | 10.1016/j.bmcl.2011.12.008 | Acetylcholine-binding protein | 1 |
| 22243960 | 10.1016/j.bmcl.2011.12.008 | Soluble acetylcholine receptor | 1 |
| 22243960 | 10.1016/j.bmcl.2011.12.008 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 22243960 | 10.1016/j.bmcl.2011.12.008 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
Data from ChEMBL 36 via Core Engine