Compound Detail
CHEMBL1276654
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1276654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANTRYADYILUHOS-UHFFFAOYSA-N |
8
Targets
9
Activities
1
Assay Types
8
PK Parameters
13
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
4.02
ALogP
8
HBA
0
HBD
90.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 9.52 | 9.335 | 0.3 | 2 |
| Acyl-CoA desaturase 1 CHEMBL5353 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6800.0 | ng.hr.mL-1 | Mus musculus |
| CL | 53.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 6324.97 | nM | Mus musculus |
| F | 95.0 | % | Mus musculus |
| T1/2 | 0.4 | hr | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| Tmax | 1.3 | hr | Mus musculus |
| Vd | 1.3 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stearoyl-CoA desaturase | IC50 | = | 0.3 | nM | 9.52 | Inhibition of SCD1 in HEK293A cell microsomes assessed as reduction in conversio... | 20801551 |
| Stearoyl-CoA desaturase | IC50 | = | 0.7 | nM | 9.15 | Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in con... | 20801551 |
| Acyl-CoA desaturase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of SCD1 in mouse microsome assessed as reduction in conversion of [14... | 20801551 |
| Cytochrome P450 3A4 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP3A4 | 20801551 |
| Acyl-CoA desaturase 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of rat SCD1 by rat microsomal assay | 23265904 |
| Cytochrome P450 2C9 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of CYP2C9 | 20801551 |
| Cytochrome P450 2C19 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of CYP2C19 | 20801551 |
| Cytochrome P450 1A2 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of CYP1A2 | 20801551 |
| Cytochrome P450 2D6 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of CYP2D6 | 20801551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Mus musculus | 18 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Stearoyl-CoA desaturase | 2 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | No relevant target | 2 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Acyl-CoA desaturase 1 | 1 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Liver microsomes | 1 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | ADMET | 1 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Cytochrome P450 1A2 | 1 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Cytochrome P450 2C9 | 1 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Cytochrome P450 2C19 | 1 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Cytochrome P450 2D6 | 1 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Cytochrome P450 3A4 | 1 |
| 20801551 | 10.1016/j.ejmech.2010.07.044 | Unchecked | 1 |
| 23265904 | 10.1016/j.bmcl.2012.11.075 | Acyl-CoA desaturase 1 | 1 |
Data from ChEMBL 36 via Core Engine