Compound Detail
CHEMBL334684
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COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C)CC(=O)N23)cc1
Basic Information
| ChEMBL ID | CHEMBL334684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZAHZDWQDQKNTJ-WIYYLYMNSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
2.49
ALogP
3
HBA
1
HBD
65.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.7
IC50 1 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Rattus norvegicus CHEMBL376 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 41.0 | nM | 7.39 | In vitro inhibitory activity against bovine phosphodiesterase 5 | 14521415 |
| Rattus norvegicus | EC50 | = | 200.0 | nM | 6.7 | Effective concentration against rat aortic smooth muscle cell | 14521415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14521415 | 10.1021/jm0300577 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 14521415 | 10.1021/jm0300577 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine