Compound Detail
CHEMBL560271
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Basic Information
| ChEMBL ID | CHEMBL560271 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRHNKCHJUAWGHN-JXMROGBWSA-N |
2
Targets
2
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
418.4
MW (Da)
5.41
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5353 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2700.0 | ng.hr.mL-1 | Mus musculus |
| AUC | - | - | Mus musculus |
| CL | 32.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | - | - | Mus musculus |
| T1/2 | 0.4 | hr | Mus musculus |
| t1/2 | - | - | Mus musculus |
| Tmax | - | - | Mus musculus |
| Vd | 0.3 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate t... | 19540759 |
| Stearoyl-CoA desaturase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate t... | 19540759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19540759 | 10.1016/j.bmcl.2009.05.119 | Mus musculus | 8 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 19540759 | 10.1016/j.bmcl.2009.05.119 | Acyl-CoA desaturase 1 | 1 |
| 19540759 | 10.1016/j.bmcl.2009.05.119 | Stearoyl-CoA desaturase | 1 |
| 19540759 | 10.1016/j.bmcl.2009.05.119 | Acyl-CoA 6-desaturase | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine