Compound Detail
CHEMBL1834442
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Basic Information
| ChEMBL ID | CHEMBL1834442 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHAKYDKKFHVGOY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
3.75
ALogP
6
HBA
1
HBD
71.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12312.6 | 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 | = | 8.0 | nM | 8.1 | Inhibition of rat SCD1 in rat liver microsome | 21871798 |
| Stearoyl-CoA desaturase | IC50 | = | 59.0 | nM | 7.23 | Inhibition of SCD1 in human HepG2 cells | 21871798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Nucleic Acid | 2 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Acyl-CoA desaturase 1 | 1 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Stearoyl-CoA desaturase | 1 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Acyl-CoA (8-3)-desaturase | 1 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Acyl-CoA 6-desaturase | 1 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Mus musculus | 1 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Liver | 1 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine