Compound Detail
CHEMBL198722
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CC(c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3ncc(C(C)(C)O)s3)c2)c2ncccc2c1)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL198722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSUBBIZTQLTMFR-STBIYBPSSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
632.8
MW (Da)
6.68
ALogP
8
HBA
1
HBD
114.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.68 | 9.68 | 0.2 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4C CHEMBL291 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 0.21 | nM | 9.68 | Inhibition of LPS-induced TNFalpha production in human whole blood | 16168647 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 1.1 | nM | 8.96 | Inhibitory activity against PDE4B | 16168647 |
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 1.7 | nM | 8.77 | Inhibitory activity against PDE4A | 16168647 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 2.0 | nM | 8.7 | Inhibitory activity against PDE4D | 16168647 |
| 3',5'-cyclic-AMP phosphodiesterase 4C | IC50 | = | 11.0 | nM | 7.96 | Inhibitory activity against PDE4C | 16168647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16168647 | 10.1016/j.bmcl.2005.08.036 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | 3',5'-cyclic-AMP phosphodiesterase 4C | 1 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 16168647 | 10.1016/j.bmcl.2005.08.036 | Phosphodiesterase 4 | 1 |
Data from ChEMBL 36 via Core Engine