Compound Detail
CHEMBL249691
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COc1ccc(-c2nc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
Basic Information
| ChEMBL ID | CHEMBL249691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYQKWFDIHMQDQJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
535.5
MW (Da)
4.07
ALogP
8
HBA
1
HBD
124.0
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1400.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B | IC50 | = | 4.3 | nM | 8.37 | Inhibition of PDE4B | 17683932 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | IC50 | = | 600.0 | nM | 6.22 | Inhibition of PDE11 | 17683932 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of PDE10 | 17683932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17683932 | 10.1016/j.bmcl.2007.06.092 | Rattus norvegicus | 2 |
| 17683932 | 10.1016/j.bmcl.2007.06.092 | 3',5'-cyclic-AMP phosphodiesterase 4B | 1 |
| 17683932 | 10.1016/j.bmcl.2007.06.092 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 17683932 | 10.1016/j.bmcl.2007.06.092 | Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | 1 |
Data from ChEMBL 36 via Core Engine