Compound Detail
CHEMBL183331
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CCN1C(CCC2[C@H]3[C@H](C)OC(=O)[C@H]3C[C@H]3CCCC[C@H]23)CCC1(C)C
Basic Information
| ChEMBL ID | CHEMBL183331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMUXXPVTXZBUDS-JXVMQQQDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
361.6
MW (Da)
5.03
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.66
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 6.35 | 6.35 | 449.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 6.09 | 6.09 | 811.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M2 | Ki | = | 449.0 | nM | 6.35 | In vitro inhibitory activity against cloned human M2 muscarinic receptor | 15225708 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 811.0 | nM | 6.09 | In vitro inhibitory activity against cloned human M1 muscarinic receptor | 15225708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15225708 | 10.1016/j.bmcl.2004.05.047 | Muscarinic acetylcholine receptor M2 | 1 |
| 15225708 | 10.1016/j.bmcl.2004.05.047 | Muscarinic acetylcholine receptor M1 | 1 |
Data from ChEMBL 36 via Core Engine