Compound Detail
CHEMBL504656
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COc1ccc(-c2oc3c(CC=C(C)C)c(OCCO)cc(O)c3c(=O)c2O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL504656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMEHTVTVEQHORK-NXPCAARESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
2.26
ALogP
11
HBA
5
HBD
168.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 360.0 | nM | 6.44 | Inhibition of human recombinant PDE5A1 expressed in COS7 cells | 18778098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18778098 | 10.1021/np800049y | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 18778098 | 10.1021/np800049y | Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' | 1 |
Data from ChEMBL 36 via Core Engine