Compound Detail
CHEMBL5992921
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CN1CCC(COC(=O)C(NCc2ccc(C(=O)O[C@@H](Cc3c(Cl)c[n+]([O-])cc3Cl)c3ccc(OC(F)F)c(OCC4CC4)c3)s2)c2cccc(O)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5992921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDIIAUHWOTZXPZ-LUEXLKCISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
820.7
MW (Da)
7.64
ALogP
11
HBA
2
HBD
133.5
PSA (Ų)
0.06
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 | 1 |
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... | - |
Data from ChEMBL 36 via Core Engine