Compound Detail
CHEMBL5859909
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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CNC(C(=O)OC[C@H]3CCCCN3C)c3ccccc3)s2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5859909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZYIKZPGFYGKKX-LBJXIMIFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
728.7
MW (Da)
6.70
ALogP
10
HBA
1
HBD
113.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
14
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 | 7.76 | 5.5 | 2 |
| 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 |
|---|---|---|---|---|---|---|---|
| 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... | - |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 5.5 | nM | 8.26 | M3 Binding Assay: Human M3 receptor membranes (15 μg/well) from Perkin Elmer are... | - |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 55.0 | nM | 7.26 | M3 Binding Assay: Human M3 receptor membranes (15 μg/well) from Perkin Elmer are... | - |
Data from ChEMBL 36 via Core Engine