Compound Detail
CHEMBL1077119
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C[C@@]12CC[C@@H]3O[C@H](CO)[C@@H](O)C[C@H]3O[C@H]1C[C@H]1O[C@@H](CCOCc3ccccc3)[C@H](OCc3ccccc3)C[C@@H]1O2
Basic Information
| ChEMBL ID | CHEMBL1077119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHFICDSSZKJOFA-XEYLFFAPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
3.94
ALogP
8
HBA
2
HBD
95.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.89
Kd 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | Kd | 4.96 | 4.96 | 11000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D | Kd | = | 11000.0 | nM | 4.96 | Binding affinity to recombinant PDE4D by surface plasmon resonance assay | 19361990 |
| Unchecked | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of bovine spleen PDE2 by surface plasmon resonance assay | 19361990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19361990 | 10.1016/j.bmcl.2009.03.103 | Unchecked | 1 |
| 19361990 | 10.1016/j.bmcl.2009.03.103 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine