Compound Detail
CHEMBL452578
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CC(C)(Nc1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL452578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEPATKYVXSEWGQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
7.24
ALogP
4
HBA
1
HBD
57.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Blood CHEMBL613416 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Blood | IC50 | = | 0.12 | nM | 9.92 | Inhibition of TNFalpha release in human whole blood | 18686943 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 0.8 | nM | 9.1 | Inhibition of GST-tagged PDE4A | 18686943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18686943 | 10.1021/jm800582j | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 18686943 | 10.1021/jm800582j | Blood | 1 |
Data from ChEMBL 36 via Core Engine