Compound Detail
CHEMBL2153600
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Basic Information
| ChEMBL ID | CHEMBL2153600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJYMDTMHJYNRJZ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
426.3
MW (Da)
2.67
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 7.47 | 6.49 | 34.0 | 2 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 4.9 | 4.9 | 12588.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of SCD-1 activity in Sprague-Dawley rat microsome assessed as reducti... | 21661758 |
| Acyl-CoA desaturase 1 | IC50 | = | 3070.0 | nM | 5.51 | Inhibition of SCD-1 activity in Sprague-Dawley rat Hepatocytes expressing organi... | 21661758 |
| Stearoyl-CoA desaturase | IC50 | = | 12588.0 | nM | 4.9 | Inhibition of SCD-1 activity in organic anion transporting polypeptides-deficien... | 21661758 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21661758 | 10.1021/jm200319u | Acyl-CoA 6-desaturase | 2 |
| 21661758 | 10.1021/jm200319u | Acyl-CoA desaturase 1 | 2 |
| 21661758 | 10.1021/jm200319u | Acyl-CoA (8-3)-desaturase | 2 |
| 21661758 | 10.1021/jm200319u | Liver | 1 |
| 21661758 | 10.1021/jm200319u | Stearoyl-CoA desaturase | 1 |
| 21661758 | 10.1021/jm200319u | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine