Compound Detail
CHEMBL5404020
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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c(OCC3CC3)c2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5404020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOTLODWMIKFGTK-FVJYVREMSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
820.8
MW (Da)
6.19
ALogP
11
HBA
2
HBD
142.7
PSA (Ų)
0.07
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Ki 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 9.3 | 9.2 | 0.5 | 2 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 7.5 | 7.5 | 31.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.5012 | nM | 9.3 | Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... | 37561958 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.7943 | nM | 9.1 | Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... | 37561958 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 31.62 | nM | 7.5 | Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 recept... | 37561958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37561958 | 10.1021/acs.jmedchem.3c01012 | Muscarinic acetylcholine receptor M3 | 2 |
| 37561958 | 10.1021/acs.jmedchem.3c01012 | 3',5'-cyclic-AMP phosphodiesterase 4B | 2 |
Data from ChEMBL 36 via Core Engine