Compound Detail
CHEMBL576820
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Basic Information
| ChEMBL ID | CHEMBL576820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCYAUDKMHBMJSP-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
2.22
ALogP
5
HBA
1
HBD
79.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 7.0 | 6.99 | 100.0 | 3 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 6.59 | 6.555 | 254.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4228.18 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of SCD1 in rat liver microsomes assessed as formation of oleoyl-CoA f... | 19632834 |
| Acyl-CoA desaturase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of rat SCD by rat microsomal assay | 21924609 |
| Acyl-CoA desaturase 1 | IC50 | = | 106.0 | nM | 6.97 | Inhibition of SCD1 in Wistar rat liver microsome assessed as [3H]stearoyl-CoA to... | 20137926 |
| Stearoyl-CoA desaturase | IC50 | = | 254.0 | nM | 6.59 | Inhibition of SCD1 in human HepG2 cells assessed as [14C]stearic acid to [14C]ol... | 20137926 |
| Stearoyl-CoA desaturase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of SCD1 in human HepG2 cells by whole cell assay | 19632834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19632834 | 10.1016/j.bmcl.2009.07.015 | Mus musculus | 10 |
| 20137926 | 10.1016/j.bmcl.2010.01.083 | Mus musculus | 3 |
| 19632834 | 10.1016/j.bmcl.2009.07.015 | Acyl-CoA desaturase 1 | 1 |
| 19632834 | 10.1016/j.bmcl.2009.07.015 | Stearoyl-CoA desaturase | 1 |
| 19632834 | 10.1016/j.bmcl.2009.07.015 | Acyl-CoA (8-3)-desaturase | 1 |
| 19632834 | 10.1016/j.bmcl.2009.07.015 | Acyl-CoA 6-desaturase | 1 |
| 19632834 | 10.1016/j.bmcl.2009.07.015 | Hepatocyte | 1 |
| 20137926 | 10.1016/j.bmcl.2010.01.083 | Acyl-CoA desaturase 1 | 1 |
| 20137926 | 10.1016/j.bmcl.2010.01.083 | Stearoyl-CoA desaturase | 1 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Mus musculus | 1 |
| 21924609 | 10.1016/j.bmcl.2011.08.073 | Acyl-CoA desaturase 1 | 1 |
Data from ChEMBL 36 via Core Engine