Compound Detail
CHEMBL552269
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Basic Information
| ChEMBL ID | CHEMBL552269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATESJOJGSWWETO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
3.64
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5353 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 8.54 | 7.74 | 2.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate t... | 19540759 |
| Stearoyl-CoA desaturase | IC50 | = | 2.9 | nM | 8.54 | Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate t... | 19540759 |
| Stearoyl-CoA desaturase | IC50 | = | 116.0 | nM | 6.94 | Inhibition of human SCD1 expressed in HEK293A cells assessed as conversion of [1... | 19540759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19540759 | 10.1016/j.bmcl.2009.05.119 | Stearoyl-CoA desaturase | 2 |
| 19540759 | 10.1016/j.bmcl.2009.05.119 | Acyl-CoA desaturase 1 | 1 |
Data from ChEMBL 36 via Core Engine