Compound Detail
CHEMBL401345
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COc1cc(OC)nc(N2CCN(C(=O)c3nc(-c4ccc(OC)c5nc(C(F)(F)F)ccc45)oc3CN)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL401345 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQWUZRQDRJVXDJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
573.5
MW (Da)
3.15
ALogP
11
HBA
1
HBD
142.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 230.0 | 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 | = | 2.2 | nM | 8.66 | Inhibition of PDE4B | 17683932 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | IC50 | = | 760.0 | nM | 6.12 | Inhibition of PDE10 | 17683932 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | IC50 | = | 970.0 | nM | 6.01 | Inhibition of PDE11 | 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