Compound Detail
CHEMBL5087564
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2cccc(NC(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)c2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5087564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPFFPWNKWSYQFT-LPHAKTNPSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
706.6
MW (Da)
6.58
ALogP
9
HBA
1
HBD
113.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.8
Ki 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic phosphodiesterase CHEMBL2363066 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic phosphodiesterase | IC50 | = | 0.1585 | nM | 9.8 | Inhibition of PDE4 in human U-937 cells assessed as reduction in cAMP level by L... | 34142835 |
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... | 34142835 |
| Unchecked | IC50 | = | 19.95 | nM | 7.7 | 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