Compound Detail
CHEMBL493134
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COc1ccc(-c2nc3ccc(NCc4cccc(OC(F)(F)F)c4)nc3n(CCNC(C)=O)c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL493134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXNOTUKNWZNQSX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.5
MW (Da)
4.11
ALogP
8
HBA
2
HBD
107.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stearoyl-CoA desaturase | IC50 | = | 210.0 | nM | 6.68 | Inhibition of Delta-9-desaturase in human HepG2 cells | 19249203 |
| Unchecked | IC50 | = | 260.0 | nM | 6.58 | Inhibition of rat microsomal Delta-9-desaturase | 19249203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19249203 | 10.1016/j.bmcl.2009.02.019 | Unchecked | 1 |
| 19249203 | 10.1016/j.bmcl.2009.02.019 | Stearoyl-CoA desaturase | 1 |
Data from ChEMBL 36 via Core Engine