Compound Detail
CHEMBL141631
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COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CCCCC4)C(=O)N23)cc1
Basic Information
| ChEMBL ID | CHEMBL141631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUNODUJDNCINSB-VWNXMTODSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
4.79
ALogP
3
HBA
1
HBD
65.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 3.0 | nM | 8.52 | Inhibitory activity against bovine PDE5 (phosphodiesterase-5). | 14521414 |
| Unchecked | EC50 | = | 100.0 | nM | 7.0 | Increase in intracellular cGMP concentration in atrial natriuretic factor treate... | 14521414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521414 | 10.1021/jm030056e | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 14521414 | 10.1021/jm030056e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine