Compound Detail
CHEMBL77703
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C=C(C)C(CCC(C)(C)O)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O
Basic Information
| ChEMBL ID | CHEMBL77703 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWHHRFNOJTVNBI-SBCNVUAESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.5
MW (Da)
3.78
ALogP
8
HBA
5
HBD
136.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL4567 | IC50 | 5.32 | 5.32 | 4750.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.87 | 4.87 | 13490.0 | 1 |
| Phosphodiesterase 4 CHEMBL2094267 | IC50 | 4.73 | 4.73 | 18710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 4750.0 | nM | 5.32 | Inhibition of Phosphodiesterase 5 from rat diaphragm | 12161123 |
| Unchecked | IC50 | = | 13490.0 | nM | 4.87 | Inhibition of Phosphodiesterase 3 from rat diaphragm | 12161123 |
| Phosphodiesterase 4 | IC50 | = | 18710.0 | nM | 4.73 | Inhibition of Phosphodiesterase 4 from rat liver | 12161123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12161123 | 10.1016/s0960-894x(02)00401-8 | Unchecked | 3 |
| 12161123 | 10.1016/s0960-894x(02)00401-8 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 12161123 | 10.1016/s0960-894x(02)00401-8 | Phosphodiesterase 4 | 1 |
Data from ChEMBL 36 via Core Engine