Compound Detail
CHEMBL2315494
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O=C(NCN1CCC2(CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)Oc2ccccc21)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL2315494 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDMXEKSFQHGBQL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
5.29
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.48
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of rat SCD1 by rat microsomal assay | 23265904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23265904 | 10.1016/j.bmcl.2012.11.075 | Acyl-CoA desaturase 1 | 1 |
Data from ChEMBL 36 via Core Engine