Compound Detail
CHEMBL408345
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CC(=O)c1c[n+]([O-])ccc1CC(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)F)c(OC(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL408345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRMYLNGCVNQSLI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
615.4
MW (Da)
6.41
ALogP
5
HBA
1
HBD
82.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 2.7 | nM | 8.57 | Inhibition of human Phosphodiesterase 4A isoform using construct representing th... | 12270195 |
| Homo sapiens | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of LPS-induced TNF-alpha formation in human whole blood. | 12270195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270195 | 10.1016/s0960-894x(02)00615-7 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 12270195 | 10.1016/s0960-894x(02)00615-7 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine