Compound Detail
CHEMBL2315103
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Basic Information
| ChEMBL ID | CHEMBL2315103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XILJDMHVCGVOES-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
3.71
ALogP
5
HBA
1
HBD
78.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5353 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 83.0 | nM | 7.08 | Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzy... | 23245208 |
| Stearoyl-CoA desaturase | IC50 | = | 125.0 | nM | 6.9 | Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed ... | 23245208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23245208 | 10.1021/jm301661h | Acyl-CoA (8-3)-desaturase | 2 |
| 23245208 | 10.1021/jm301661h | Caco-2 | 2 |
| 23245208 | 10.1021/jm301661h | Liver microsomes | 1 |
| 23245208 | 10.1021/jm301661h | Stearoyl-CoA desaturase | 1 |
| 23245208 | 10.1021/jm301661h | Acyl-CoA desaturase 1 | 1 |
| 28508636 | 10.1021/acs.jmedchem.7b00182 | dCTP pyrophosphatase 1 | 1 |
Data from ChEMBL 36 via Core Engine