Compound Detail
CHEMBL561530
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Basic Information
| ChEMBL ID | CHEMBL561530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYEGEEMFKJLIAG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.81
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 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5353 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 7.09 | 6.64 | 82.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate t... | 19540759 |
| Stearoyl-CoA desaturase | IC50 | = | 82.0 | nM | 7.09 | Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate t... | 19540759 |
| Stearoyl-CoA desaturase | IC50 | = | 639.0 | nM | 6.19 | 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