Compound Detail
CHEMBL578359
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CC(C)(c1cc(-c2cccc(CC(c3ccc(S(C)(=O)=O)cc3)S(C)(=O)=O)c2)c2ncccc2c1)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL578359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQABHMIQSRWDFD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
585.8
MW (Da)
4.91
ALogP
7
HBA
0
HBD
115.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphodiesterase 4 CHEMBL2093863 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Blood CHEMBL613416 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 76.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphodiesterase 4 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of human PDE4 | 19640717 |
| Blood | IC50 | = | 190.0 | nM | 6.72 | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... | 19640717 |
| Cytochrome P450 2C9 | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of human CYP2C9 | 19640717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19640717 | 10.1016/j.bmcl.2009.03.105 | Rattus norvegicus | 2 |
| 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