Compound Detail
CHEMBL5402697
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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5402697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQEUHMVXNPPABI-KHOVPCMASA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
720.6
MW (Da)
6.25
ALogP
9
HBA
1
HBD
113.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Ki 1 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.6 | 9.6 | 0.3 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.2512 | nM | 9.6 | Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 recept... | 37561958 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 2.512 | nM | 8.6 | Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... | 37561958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37561958 | 10.1021/acs.jmedchem.3c01012 | Muscarinic acetylcholine receptor M3 | 1 |
| 37561958 | 10.1021/acs.jmedchem.3c01012 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine