Compound Detail
CHEMBL5956654
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O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccc(CNC(C(=O)OCC23CCN(CC2)CC3)c2ccccc2)s1
Basic Information
| ChEMBL ID | CHEMBL5956654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWJNVXDEWVSWIC-LUEXLKCISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
816.8
MW (Da)
8.08
ALogP
10
HBA
1
HBD
113.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 8.26 | 8.26 | 5.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | IC50 | = | 5.5 | nM | 8.26 | M3 Binding Assay: Human M3 receptor membranes (15 μg/well) from Perkin Elmer are... | - |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 5.5 | nM | 8.26 | HTRF Assay: PDE4B2 activity is detected using the LANCE Ultra cAMP homogeneous t... | - |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 5.5 | nM | 8.26 | HTRF Assay: PDE4B2 activity is detected using the LANCE Ultra cAMP homogeneous t... | - |
Data from ChEMBL 36 via Core Engine