Compound Detail
CHEMBL301351
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COc1ccc(C2(Cc3ccncc3)C(=O)N(C(=O)OC(C)(C)C)c3ccccc32)cc1OC1CCCC1
Basic Information
| ChEMBL ID | CHEMBL301351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHKVPAFKKRBCPK-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
6.22
ALogP
6
HBA
0
HBD
78.0
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.16
Ki 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Phosphodiesterase 4 CHEMBL2093863 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of guinea pig macrophage Phosphodiesterase 4 | 9871649 |
| Unchecked | IC50 | = | 700.0 | nM | 6.16 | Inhibition of PDE4 | 18686943 |
| Phosphodiesterase 4 | Ki | = | 2800.0 | nM | 5.55 | Displacement of [3H]rolipram binding to guinea pig brain membrane | 9871649 |
| Unchecked | Ki | = | 2800.0 | nM | 5.55 | Displacement of [3H]rolipram from PDE4 by RBA | 18686943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871649 | 10.1016/s0960-894x(97)10206-2 | Phosphodiesterase 4 | 2 |
| 18686943 | 10.1021/jm800582j | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine