Compound Detail
CHEMBL378681
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CC(C)(C#N)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL378681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAFMSYWPKNBAHN-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
7.45
ALogP
5
HBA
0
HBD
74.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 10.0 | 7.875 | 0.1 | 2 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4C CHEMBL291 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human GST-PDE4B | 16516471 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human GST-PDE4D | 16516471 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human GST-PDE4A | 16516471 |
| 3',5'-cyclic-AMP phosphodiesterase 4C | IC50 | = | 9.5 | nM | 8.02 | Inhibition of human GST-PDE4C | 16516471 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 1800.0 | nM | 5.75 | Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated h... | 16516471 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16516471 | 10.1016/j.bmcl.2006.02.043 | 3',5'-cyclic-AMP phosphodiesterase 4B | 2 |
| 16516471 | 10.1016/j.bmcl.2006.02.043 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 16516471 | 10.1016/j.bmcl.2006.02.043 | 3',5'-cyclic-AMP phosphodiesterase 4C | 1 |
| 16516471 | 10.1016/j.bmcl.2006.02.043 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine