Compound Detail
CHEMBL5426968
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COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN[C@@H](C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5426968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAWZSUHVKPQVIU-LEEDBYTESA-N |
4
Targets
5
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
726.7
MW (Da)
6.31
ALogP
10
HBA
1
HBD
113.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Ki 1 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 10.2 | 10.2 | 0.1 | 1 |
| Trachea CHEMBL4296542 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.8 | 8.75 | 1.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 213.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 126.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 1.15 | hr | Homo sapiens |
| T1/2 | 0.25 | hr | Rattus norvegicus |
| T1/2 | 0.1833 | hr | Homo sapiens |
| T1/2 | 0.15 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.0631 | nM | 10.2 | Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 recept... | 37561958 |
| Trachea | IC50 | = | 1.0 | nM | 9.0 | Bronchoconstriction activity in Sprague-Dawley rat trachea assessed as inhibitio... | 37561958 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 1.585 | nM | 8.8 | Inhibition of human recombinant PDE4B2 expressed in baculovirus expression syste... | 37561958 |
| Unchecked | IC50 | = | 1.585 | nM | 8.8 | Antiinflammatory activity against LPS-stimulated human PBMC cells assessed reduc... | 37561958 |
| Unchecked | IC50 | = | 1.995 | nM | 8.7 | Antiinflammatory activity against LPS-stimulated rat PBMC cells assessed reducti... | 37561958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37561958 | 10.1021/acs.jmedchem.3c01012 | ADMET | 6 |
| 37561958 | 10.1021/acs.jmedchem.3c01012 | Rattus norvegicus | 4 |
| 37561958 | 10.1021/acs.jmedchem.3c01012 | Unchecked | 3 |
| 37561958 | 10.1021/acs.jmedchem.3c01012 | Muscarinic acetylcholine receptor M3 | 1 |
| 37561958 | 10.1021/acs.jmedchem.3c01012 | Trachea | 1 |
| 37561958 | 10.1021/acs.jmedchem.3c01012 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
Data from ChEMBL 36 via Core Engine