Compound Detail
CHEMBL342459
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O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL342459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVDZIDZIKJFVPN-AJTFRIOCSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
3.78
ALogP
4
HBA
1
HBD
74.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.1
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 |
| Rattus norvegicus CHEMBL376 | EC50 | 6.1 | 6.1 | 800.0 | 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 | In vitro inhibitory activity against bovine phosphodiesterase 5 | 14521415 |
| Rattus norvegicus | EC50 | = | 800.0 | nM | 6.1 | 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