Compound Detail
CHEMBL5202045
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O=C(N[C@@H](c1ccccc1)c1cccc(OCc2cc(C(=O)O)co2)c1)O[C@H]1CN2CCC1CC2
Basic Information
| ChEMBL ID | CHEMBL5202045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEAWITYNOXRHRJ-DQEYMECFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
4.47
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 6.31 | nM | 8.2 | Displacement of [3H]-methylscopolamine from human muscarinic M3 receptor express... | 35901125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35901125 | 10.1021/acs.jmedchem.2c00609 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine