Compound Detail
CHEMBL400976
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CO/N=C(\c1ccccn1)C1CCN(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2CN)CC1
Basic Information
| ChEMBL ID | CHEMBL400976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKJQBYPVUKVMQU-GMEAVFFOSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
4.67
ALogP
9
HBA
1
HBD
129.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A CHEMBL2717 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 610.0 | 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 | = | 1.6 | nM | 8.8 | Inhibition of PDE4B | 17683932 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | IC50 | = | 120.0 | nM | 6.92 | Inhibition of PDE10 | 17683932 |
| Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A | IC50 | = | 1500.0 | nM | 5.82 | 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