Compound Detail
CHEMBL401186
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COc1ccc(-c2nc(C(=O)N3CCN(c4ncccn4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
Basic Information
| ChEMBL ID | CHEMBL401186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYICFGQGWWSBFA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
3.13
ALogP
9
HBA
1
HBD
123.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.37 | 6.035 | 430.0 | 2 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 130.0 | uM | Macaca fascicularis |
| Cmax | 9500.0 | nM | Rattus norvegicus |
| Cmax | 13000.0 | nM | Macaca fascicularis |
| Cmax | 9500.0 | 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 | = | 19.0 | nM | 7.72 | Inhibition of PDE4B | 17683932 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | IC50 | = | 430.0 | nM | 6.37 | Inhibition of PDE10 | 17683932 |
| Unchecked | IC50 | = | 430.0 | nM | 6.37 | Inhibition of PDE10 | 18686943 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of PDE11 | 17683932 |
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of PDE11 | 18686943 |
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 | Cynomolgus monkey | 2 |
| 18686943 | 10.1021/jm800582j | Unchecked | 2 |
| 18686943 | 10.1021/jm800582j | 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