Compound Detail
CHEMBL403744
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CC(C)(Cc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL403744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRVCWXNJJCPKEK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
6.50
ALogP
4
HBA
1
HBD
84.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Blood CHEMBL613416 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.5 | nM | 8.82 | Inhibition of PDE4 expressed in SF9 cells | 18207397 |
| Cytochrome P450 2C9 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP2C9 | 18207397 |
| Blood | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of LPS-stimulated TNFalpha release in human whole blood | 18207397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18207397 | 10.1016/j.bmcl.2008.01.004 | Unchecked | 1 |
| 18207397 | 10.1016/j.bmcl.2008.01.004 | Blood | 1 |
| 18207397 | 10.1016/j.bmcl.2008.01.004 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine