Compound Detail
CHEMBL5069430
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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3cccnc3)s2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5069430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODWATANCIXAGIL-SMCANUKXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
713.6
MW (Da)
6.48
ALogP
10
HBA
0
HBD
117.4
PSA (Ų)
0.10
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.1 | 8.1 | 7.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 7.943 | nM | 8.1 | Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... | 34142835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34142835 | 10.1021/acs.jmedchem.1c00204 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine