Compound Detail
CHEMBL575817
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Basic Information
| ChEMBL ID | CHEMBL575817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNXMXQBKDPEQJB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
488.4
MW (Da)
3.15
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| Cmax | - | - | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of stearoyl-CoA delta9 desaturase in rat microsome | 19577469 |
| Stearoyl-CoA desaturase | IC50 | = | 2.7 | nM | 8.57 | Inhibition of stearoyl-CoA delta9 desaturase in human HepG2 cells | 19577469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19577469 | 10.1016/j.bmcl.2009.06.017 | Rattus norvegicus | 6 |
| 19577469 | 10.1016/j.bmcl.2009.06.017 | Liver microsomes | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine