Compound Detail
CHEMBL4778407
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O=C(O[C@@H](Cc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)C1CN(C(=O)c2ccc(COc3cccc(CN(C(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL4778407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWTNYXVPIAEBOQ-FJDTUDISSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
971.9
MW (Da)
9.43
ALogP
10
HBA
0
HBD
134.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of PDE4 in human U937 cell lysate using cAMP as substrate by LANCE as... | 32255344 |
| Muscarinic acetylcholine receptor M3 | IC50 | = | 100.0 | nM | 7.0 | Displacement of [3H]N -methylscopolamine from human muscarinic M3 receptor expre... | 32255344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32255344 | 10.1021/acs.jmedchem.9b02170 | Phosphodiesterase 4 | 1 |
| 32255344 | 10.1021/acs.jmedchem.9b02170 | Muscarinic acetylcholine receptor M3 | 1 |
Data from ChEMBL 36 via Core Engine