Compound Detail
CHEMBL4455533
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CCCOc1ccc(NC(=O)[C@@H]2CCCN2C(C)=O)cc1-c1nc(CC)c(CC)c(=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL4455533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKYNMDOMOBVQSF-FQEVSTJZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
3.30
ALogP
5
HBA
2
HBD
104.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.27 | 9.27 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.54 | nM | 9.27 | Inhibition of N-terminal GST-tagged human PDE5A1 expressed in baculovirus infect... | 31021628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31021628 | 10.1021/acs.jmedchem.9b00123 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 31021628 | 10.1021/acs.jmedchem.9b00123 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine