Compound Detail
CHEMBL5080391
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O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1cccc(CN(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL5080391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXCOKRBRUWINCT-JSXFGMRASA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
782.7
MW (Da)
8.40
ALogP
8
HBA
0
HBD
104.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.9
Ki 1 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic phosphodiesterase CHEMBL2363066 | IC50 | 9.9 | 9.9 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic phosphodiesterase | IC50 | = | 0.1259 | nM | 9.9 | Inhibition of PDE4 in human U-937 cells assessed as reduction in cAMP level by L... | 34142835 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 1.259 | nM | 8.9 | Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... | 34142835 |
| Unchecked | IC50 | = | 316.23 | nM | 6.5 | Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... | 34142835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34142835 | 10.1021/acs.jmedchem.1c00204 | Muscarinic acetylcholine receptor M3 | 1 |
| 34142835 | 10.1021/acs.jmedchem.1c00204 | Unchecked | 1 |
| 34142835 | 10.1021/acs.jmedchem.1c00204 | 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine