Compound Detail
CHEMBL381064
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Basic Information
| ChEMBL ID | CHEMBL381064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVJGYBFXJVQSHK-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
4.79
ALogP
7
HBA
1
HBD
88.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.19
IC50 2 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 6.19 | 6.19 | 650.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3.1 | uM.hr.Kg/mg | Mus musculus |
| CL | 13.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 67.0 | nM | 7.17 | Inhibition of LXR alpha | 16529931 |
| Oxysterols receptor LXR-beta | IC50 | = | 100.0 | nM | 7.0 | Inhibition of LXR beta | 16529931 |
| Oxysterols receptor LXR-beta | EC50 | = | 650.0 | nM | 6.19 | Activity at LXR beta as beta-lactamase transactivation in CHO cells | 16529931 |
| Oxysterols receptor LXR-alpha | EC50 | = | 1100.0 | nM | 5.96 | Activity at LXR alpha as beta-lactamase transactivation in CHO cells | 16529931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Mus musculus | 8 |
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Oxysterols receptor LXR-alpha | 2 |
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Oxysterols receptor LXR-beta | 2 |
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Peroxisome proliferator-activated receptor alpha | 1 |
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Peroxisome proliferator-activated receptor delta | 1 |
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine