Compound Detail
CHEMBL5091461
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)c2ccc(CN(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3F)s2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5091461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKXFJPAQDRLEKW-CDZUIXILSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
730.6
MW (Da)
7.22
ALogP
9
HBA
0
HBD
104.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Ki 1 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 9.9 | 9.9 | 0.1 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.1 | 9.0 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 0.1259 | nM | 9.9 | Displacement of [3H]-N-methyl Scopolamine Chloride from human M3 receptor membra... | 34142835 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.5012 | nM | 9.3 | Inhibition of human recombinant PDE4B2 assessed as reduction in cAMP level incub... | 34142835 |
| Unchecked | IC50 | = | 0.7943 | nM | 9.1 | Antagonist activity at muscarinic M3 receptor in guinea pig trachea assessed as ... | 34142835 |
| Unchecked | IC50 | = | 1.259 | nM | 8.9 | Antiinflammatory activity in human PBMCs assessed as inhibition of LPS-induced T... | 34142835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34142835 | 10.1021/acs.jmedchem.1c00204 | Cavia porcellus | 3 |
| 34142835 | 10.1021/acs.jmedchem.1c00204 | Unchecked | 2 |
| 34142835 | 10.1021/acs.jmedchem.1c00204 | Muscarinic acetylcholine receptor M3 | 1 |
| 34142835 | 10.1021/acs.jmedchem.1c00204 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 34142835 | 10.1021/acs.jmedchem.1c00204 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine