Compound Detail
CHEMBL56971
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[O-][n+]1ccc(CC(c2ccc(C(O)(c3ccccc3)C(F)(F)F)nc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL56971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCEGRAOKZQCNEX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
582.5
MW (Da)
6.09
ALogP
5
HBA
1
HBD
78.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 2.4 | nM | 8.62 | In vitro inhibitory activity against Phosphodiesterase 4A (PDE4) | 12749899 |
| Homo sapiens | IC50 | = | 460.0 | nM | 6.34 | Ability to inhibit LPS-induced TNF-alpha formation in human whole blood (HWB) | 12749899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12749899 | 10.1016/s0960-894x(03)00314-7 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 12749899 | 10.1016/s0960-894x(03)00314-7 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine