Compound Detail
CHEMBL5430170
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COCC(NCc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)s1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5430170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCXGELKJOAZSEC-ZFOACGMSSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
770.7
MW (Da)
6.12
ALogP
11
HBA
1
HBD
122.5
PSA (Ų)
0.09
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Ki 2 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 9.0 | 8.9 | 1.0 | 2 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.5 | 8.4 | 3.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... | 37561958 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 1.585 | nM | 8.8 | Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... | 37561958 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 3.162 | nM | 8.5 | Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 recept... | 37561958 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 5.012 | nM | 8.3 | 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