Compound Detail
CHEMBL570939
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(c1cc(-c2cccc(CC(F)(c3ccc(S(C)(=O)=O)cc3)S(=O)(=O)C3CC3)c2)c2ncccc2c1)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL570939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALYHHAAECIOHDF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
629.8
MW (Da)
5.53
ALogP
7
HBA
0
HBD
115.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1900.0 | nM | Saimiri |
| F | 99.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human PDE4 | 19640717 |
| NON-PROTEIN TARGET | IC50 | = | 1.0 | nM | 9.0 | Antiinflammatory activity in squirrel monkey whole blood assessed as inhibition ... | 19640717 |
| Blood | IC50 | = | 15.0 | nM | 7.82 | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... | 19640717 |
| Cytochrome P450 2C9 | IC50 | = | 3900.0 | nM | 5.41 | Inhibition of human CYP2C9 | 19640717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19640717 | 10.1016/j.bmcl.2009.03.105 | Blood | 2 |
| 19640717 | 10.1016/j.bmcl.2009.03.105 | Rattus norvegicus | 2 |
| 19640717 | 10.1016/j.bmcl.2009.03.105 | Saimiri | 2 |
| 19640717 | 10.1016/j.bmcl.2009.03.105 | Phosphodiesterase 4 | 1 |
| 19640717 | 10.1016/j.bmcl.2009.03.105 | Cytochrome P450 2C9 | 1 |
| 19640717 | 10.1016/j.bmcl.2009.03.105 | NON-PROTEIN TARGET | 1 |
| 19640717 | 10.1016/j.bmcl.2009.03.105 | ADMET | 1 |
| 19640717 | 10.1016/j.bmcl.2009.03.105 | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine