Compound Detail
CHEMBL591796
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Basic Information
| ChEMBL ID | CHEMBL591796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVSDBYTZFAQONZ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
3.43
ALogP
5
HBA
1
HBD
78.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5353 | IC50 | 8.22 | 7.985 | 6.0 | 2 |
| Stearoyl-CoA desaturase CHEMBL5555 | IC50 | 8.05 | 7.9 | 9.0 | 2 |
| dCTP pyrophosphatase 1 CHEMBL3769292 | IC50 | 5.55 | 5.55 | 2800.0 | 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 mouse liver microsomes assessed as conversion of [14C]stea... | 19926281 |
| Stearoyl-CoA desaturase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Scd1 in human HEK293A cell microsomes assessed as conversion of [1... | 19926281 |
| Stearoyl-CoA desaturase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of SCD1 in human HepG2 cells using [14C]-stearate substrate assessed ... | 23245208 |
| Acyl-CoA desaturase 1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of SCD1 in ICR mouse liver microsome using [9,10 3H]- stearoyl-Coenzy... | 23245208 |
| dCTP pyrophosphatase 1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human full length N-terminal His-tagged dCTPase expressed in Esche... | 28508636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23245208 | 10.1021/jm301661h | Acyl-CoA (8-3)-desaturase | 2 |
| 23245208 | 10.1021/jm301661h | Caco-2 | 2 |
| 28508636 | 10.1021/acs.jmedchem.7b00182 | dCTP pyrophosphatase 1 | 2 |
| 19926281 | 10.1016/j.bmcl.2009.10.101 | Acyl-CoA desaturase 1 | 1 |
| 19926281 | 10.1016/j.bmcl.2009.10.101 | Stearoyl-CoA desaturase | 1 |
| 23245208 | 10.1021/jm301661h | Liver microsomes | 1 |
| 23245208 | 10.1021/jm301661h | Stearoyl-CoA desaturase | 1 |
| 23245208 | 10.1021/jm301661h | Acyl-CoA desaturase 1 | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine