Compound Detail
CHEMBL494748
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COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL494748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDRGWBDOBCLUSE-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
545.0
MW (Da)
5.49
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 10.3 | 10.3 | 0.1 | 3 |
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 9.22 | 9.22 | 0.6 | 2 |
| Unchecked CHEMBL612545 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stearoyl-CoA desaturase | IC50 | = | 0.05 | nM | 10.3 | Inhibition of Delta-9-desaturase in human HepG2 cells | 19249203 |
| Stearoyl-CoA desaturase | IC50 | = | 0.05 | nM | 10.3 | Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells | 19577469 |
| Stearoyl-CoA desaturase | IC50 | = | 0.05 | nM | 10.3 | Inhibition of SCD in human HepG2 cells | 34998058 |
| Unchecked | IC50 | = | 0.6 | nM | 9.22 | Inhibition of rat microsomal Delta-9-desaturase | 19249203 |
| Acyl-CoA desaturase 1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of stearoyl-CoA delta9 desaturase in rat microsome | 19577469 |
| Acyl-CoA desaturase 1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of SCD in rat microsomes | 34998058 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19249203 | 10.1016/j.bmcl.2009.02.019 | Unchecked | 3 |
| 19249203 | 10.1016/j.bmcl.2009.02.019 | Liver microsomes | 2 |
| 19249203 | 10.1016/j.bmcl.2009.02.019 | Stearoyl-CoA desaturase | 1 |
| 19249203 | 10.1016/j.bmcl.2009.02.019 | Acyl-CoA (8-3)-desaturase | 1 |
| 19249203 | 10.1016/j.bmcl.2009.02.019 | Acyl-CoA 6-desaturase | 1 |
| 19577469 | 10.1016/j.bmcl.2009.06.017 | Acyl-CoA desaturase 1 | 1 |
| 19577469 | 10.1016/j.bmcl.2009.06.017 | Stearoyl-CoA desaturase | 1 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Acyl-CoA desaturase 1 | 1 |
| 34998058 | 10.1016/j.ejmech.2021.114085 | Stearoyl-CoA desaturase | 1 |
Data from ChEMBL 36 via Core Engine