Compound Detail
CHEMBL1950551
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Basic Information
| ChEMBL ID | CHEMBL1950551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOINOOJVPIKLSZ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
524.3
MW (Da)
3.39
ALogP
10
HBA
1
HBD
121.5
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 8.7 | 7.87 | 2.0 | 2 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 6.01 | 6.01 | 969.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of rat liver microsome SCD1 | 22101133 |
| Acyl-CoA desaturase 1 | IC50 | = | 91.0 | nM | 7.04 | Inhibition of SCD1 in rat hepatocytes expressing OATP | 22101133 |
| Stearoyl-CoA desaturase | IC50 | = | 969.0 | nM | 6.01 | Inhibition of SCD1 in OATP-deficient human HepG2 cells by whole cell assay | 22101133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22101133 | 10.1016/j.bmcl.2011.10.070 | Liver | 3 |
| 22101133 | 10.1016/j.bmcl.2011.10.070 | Acyl-CoA desaturase 1 | 2 |
| 22101133 | 10.1016/j.bmcl.2011.10.070 | Mus musculus | 2 |
| 22101133 | 10.1016/j.bmcl.2011.10.070 | Stearoyl-CoA desaturase | 1 |
| 22101133 | 10.1016/j.bmcl.2011.10.070 | Plasma | 1 |
| 22101133 | 10.1016/j.bmcl.2011.10.070 | Skin | 1 |
| 22101133 | 10.1016/j.bmcl.2011.10.070 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine