Compound Detail
CHEMBL2315480
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O=C(NCCC1CC1)c1ccc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)nn1
Basic Information
| ChEMBL ID | CHEMBL2315480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTLLEHMGCSGMRE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
5.85
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 105.0 | ng/g.hr | Rattus norvegicus |
| Cmax | 209.0 | ng/g | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of rat SCD1 by rat microsomal assay | 23265904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23265904 | 10.1016/j.bmcl.2012.11.075 | Rattus norvegicus | 2 |
| 23265904 | 10.1016/j.bmcl.2012.11.075 | Liver | 1 |
| 23265904 | 10.1016/j.bmcl.2012.11.075 | Plasma | 1 |
| 23265904 | 10.1016/j.bmcl.2012.11.075 | Acyl-CoA desaturase 1 | 1 |
Data from ChEMBL 36 via Core Engine