Compound Detail
CHEMBL401154
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Cc1ccc(CCN2C[C@@H]3[C@H](C2)[C@H]3NC(=O)C(O)(c2ccccc2)C2CCCC2)cc1C
Basic Information
| ChEMBL ID | CHEMBL401154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXHDLSIBBCDCEP-MIGYSTJESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
432.6
MW (Da)
3.97
ALogP
3
HBA
2
HBD
52.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL320 | Ki | 7.36 | 7.36 | 43.6 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL309 | Ki | 6.09 | 6.09 | 812.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 43.6 | nM | 7.36 | Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat subma... | 17629699 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 812.0 | nM | 6.09 | 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