Compound Detail
CHEMBL539010
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COc1cc(-c2c(C(=O)N(C)C)n(-c3ccc(N)cc3)c(=O)c3cc(OCc4ccccn4)ccc23)cc(OC)c1OC.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL539010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFMKXUQZCNRRTF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1189565 |
| Active Moiety | CHEMBL1189565 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
4.94
ALogP
9
HBA
1
HBD
118.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL2304402 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 2100.0 | nM | 5.68 | Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5) | 11405657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405657 | 10.1021/jm000558h | Phosphodiesterase 1 | 1 |
| 11405657 | 10.1021/jm000558h | Phosphodiesterase 3 | 1 |
| 11405657 | 10.1021/jm000558h | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
Data from ChEMBL 36 via Core Engine