Compound Detail
CHEMBL4098282
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[3H]C([3H])([3H])n1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CCC3)ncnc21
Basic Information
| ChEMBL ID | CHEMBL4098282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHAVEYUXRBIMLA-BHTRQJOGSA-N |
| Parent Compound | CHEMBL2381192 |
| Active Moiety | CHEMBL2381192 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
3.66
ALogP
7
HBA
0
HBD
64.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL4650 | Kd | 8.56 | 8.56 | 2.8 | 1 |
| Unchecked CHEMBL612545 | Kd | 8.49 | 8.485 | 3.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-dependent 3',5'-cyclic phosphodiesterase | Kd | = | 2.77 | nM | 8.56 | Binding affinity to PDE2A in rat striatal membranes after 30 mins by liquid scin... | 28574706 |
| Unchecked | Kd | = | 3.21 | nM | 8.49 | Binding affinity to PDE2A in dog striatal membranes after 30 mins by liquid scin... | 28574706 |
| Unchecked | Kd | = | 3.31 | nM | 8.48 | Binding affinity to PDE2A in monkey striatal membranes after 30 mins by liquid s... | 28574706 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28574706 | 10.1021/acs.jmedchem.7b00397 | Unchecked | 2 |
| 28574706 | 10.1021/acs.jmedchem.7b00397 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine