Compound Detail
CHEMBL2315104
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Basic Information
| ChEMBL ID | CHEMBL2315104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKIBNNYWZAXTRH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
3.39
ALogP
5
HBA
1
HBD
78.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5353 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 7.39 | 6.755 | 41.0 | 2 |
| dCTP pyrophosphatase 1 CHEMBL3769292 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzy... | 23245208 |
| Stearoyl-CoA desaturase | IC50 | = | 41.0 | nM | 7.39 | Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed ... | 23245208 |
| dCTP pyrophosphatase 1 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of human full length N-terminal His-tagged dCTPase expressed in Esche... | 28508636 |
| Stearoyl-CoA desaturase | IC50 | = | 750.0 | nM | 6.12 | Inhibition of SCD1 in human HepG2 cells assessed as ratio of cellular protein pr... | 28508636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28807439 | 10.1016/j.bmcl.2017.08.006 | Stearoyl-CoA desaturase | 6 |
| 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 |
| 28508636 | 10.1021/acs.jmedchem.7b00182 | Stearoyl-CoA desaturase | 1 |
Data from ChEMBL 36 via Core Engine