Compound Detail
CHEMBL4217007
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COc1ccc(/C=N/NC(=O)CCCn2c(NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL4217007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIWWFFQWMHWPCF-LQKURTRISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
1.69
ALogP
11
HBA
3
HBD
144.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
| High affinity 3',5'-cyclic-AMP phosphodiesterase 7A CHEMBL3012 | IC50 | 4.28 | 4.28 | 52800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 44000.0 | nM | 4.36 | Inhibition of human GST-tagged PDE4B expressed in baculovirus infected Sf9 insec... | 29407965 |
| High affinity 3',5'-cyclic-AMP phosphodiesterase 7A | IC50 | = | 52800.0 | nM | 4.28 | Inhibition of human GST-tagged PDE7A expressed in baculovirus infected Sf9 insec... | 29407965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407965 | 10.1016/j.ejmech.2018.01.068 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 29407965 | 10.1016/j.ejmech.2018.01.068 | High affinity 3',5'-cyclic-AMP phosphodiesterase 7A | 1 |
Data from ChEMBL 36 via Core Engine