Compound Detail
CHEMBL158589
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C[C@@H]1O[C@H](OC(=O)C(C)(C)C)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL158589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGEVZGPUSONIIS-FCWAOUHXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
431.7
MW (Da)
5.81
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL309 | Kd | 6.33 | 6.33 | 464.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Kd | 5.6 | 5.6 | 2520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Kd | = | 464.0 | nM | 6.33 | Binding affinity against M2 receptor in rat brainstem cells using radioligand [3... | - |
| Muscarinic acetylcholine receptor M1 | Kd | = | 2520.0 | nM | 5.6 | Binding affinity against M1 receptor expressed in CHO-K1 cells transfected with ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(94)00459-S | Muscarinic acetylcholine receptor M1 | 1 |
| - | 10.1016/0960-894X(94)00459-S | Muscarinic acetylcholine receptor M2 | 1 |
| - | 10.1016/0960-894X(94)00459-S | Muscarinic acetylcholine receptors; M1 & M2 | 1 |
Data from ChEMBL 36 via Core Engine