Compound Detail
CHEMBL1801161
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O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@H]4C[C@@H]4C(=O)O)c(F)c3)c2)c2ncccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL1801161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSYPBAHXIIVDCJ-YADHBBJMSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
4.27
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254 | IC50 | 9.34 | 9.34 | 0.5 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 9.34 | 9.34 | 0.5 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | IC50 | 9.34 | 9.34 | 0.5 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4A | IC50 | = | 0.46 | nM | 9.34 | Inhibition of PDE4A | 20933411 |
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 0.46 | nM | 9.34 | Inhibition of PDE4B | 20933411 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | IC50 | = | 0.46 | nM | 9.34 | Inhibition of PDE4D | 20933411 |
| Phosphodiesterase 4 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of PDE4 activity in human whole blood assessed as inhibition of LPS-i... | 20933411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20933411 | 10.1016/j.bmcl.2010.09.087 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 20933411 | 10.1016/j.bmcl.2010.09.087 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 20933411 | 10.1016/j.bmcl.2010.09.087 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
| 20933411 | 10.1016/j.bmcl.2010.09.087 | Phosphodiesterase 4 | 1 |
| 20933411 | 10.1016/j.bmcl.2010.09.087 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine