Compound Detail
CHEMBL400167
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CC(C)=CCCN1C[C@@H]2[C@H](C1)[C@H]2NC(=O)[C@](O)(c1ccccc1)C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL400167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEJIBUFVDPGRBC-NXYDZRKXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
382.6
MW (Da)
3.47
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL320 | Ki | 7.91 | 7.91 | 12.4 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL309 | Ki | 6.25 | 6.25 | 564.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 12.4 | nM | 7.91 | Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat subma... | 17629699 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 564.0 | nM | 6.25 | Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart | 17629699 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17629699 | 10.1016/j.bmcl.2007.06.081 | Muscarinic acetylcholine receptor M3 | 1 |
| 17629699 | 10.1016/j.bmcl.2007.06.081 | Muscarinic acetylcholine receptor M2 | 1 |
| 17629699 | 10.1016/j.bmcl.2007.06.081 | Muscarinic receptor M2 and M3 | 1 |
Data from ChEMBL 36 via Core Engine