Compound Detail
CHEMBL586818
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CC(C)(C)C(=O)C(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL586818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOSZIGPPVCFSFK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
591.8
MW (Da)
6.53
ALogP
6
HBA
0
HBD
98.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Blood CHEMBL613416 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of human PDE4 | 19640717 |
| Blood | IC50 | = | 300.0 | nM | 6.52 | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... | 19640717 |
| Cytochrome P450 2C9 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human CYP2C9 | 19640717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19640717 | 10.1016/j.bmcl.2009.03.105 | Phosphodiesterase 4 | 1 |
| 19640717 | 10.1016/j.bmcl.2009.03.105 | Blood | 1 |
| 19640717 | 10.1016/j.bmcl.2009.03.105 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine