Compound Detail
CHEMBL2315489
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CC(C)(C)c1ccc(CC(=O)N2CCC3(CC2)CCN(CNC(=O)c2cccnc2)c2ccccc2O3)cc1
Basic Information
| ChEMBL ID | CHEMBL2315489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJHIXFGZOJNQNH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
4.96
ALogP
5
HBA
1
HBD
74.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acyl-CoA desaturase 1 CHEMBL5424 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 341.0 | ng/g.hr | Rattus norvegicus |
| Cmax | 169.0 | 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 | = | 1500.0 | nM | 5.82 | 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 | Nucleic Acid | 1 |
| 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