Compound Detail
CHEMBL1833979
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Basic Information
| ChEMBL ID | CHEMBL1833979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMNCGKQJUYNKMG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
497.4
MW (Da)
3.35
ALogP
7
HBA
2
HBD
108.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 6.78 | 6.68 | 168.0 | 2 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 4.61 | 4.61 | 24345.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 168.0 | nM | 6.78 | Inhibition of SCD1 in rat Hep cells | 21871798 |
| Acyl-CoA desaturase 1 | IC50 | = | 266.0 | nM | 6.58 | Inhibition of rat SCD1 in rat liver microsome | 21871798 |
| Stearoyl-CoA desaturase | IC50 | = | 24345.0 | nM | 4.61 | Inhibition of SCD1 in human HepG2 cells | 21871798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Acyl-CoA desaturase 1 | 2 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Nucleic Acid | 2 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Unchecked | 2 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | Stearoyl-CoA desaturase | 1 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | LLC-PK1 | 1 |
| 21871798 | 10.1016/j.bmcl.2011.08.037 | ADMET | 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 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine