Compound Detail
CHEMBL207690
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Basic Information
| ChEMBL ID | CHEMBL207690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRGYDZSMTYBYJC-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
476.4
MW (Da)
4.78
ALogP
5
HBA
1
HBD
92.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.85
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1.0 | uM.hr.Kg/mg | Mus musculus |
| CL | 46.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 13.0 | nM | 7.89 | Inhibition of LXR beta | 16529931 |
| Oxysterols receptor LXR-alpha | IC50 | = | 19.0 | nM | 7.72 | Inhibition of LXR alpha | 16529931 |
| Oxysterols receptor LXR-beta | EC50 | = | 140.0 | nM | 6.85 | Activity at LXR beta as beta-lactamase transactivation in CHO cells | 16529931 |
| Oxysterols receptor LXR-alpha | EC50 | = | 180.0 | nM | 6.75 | 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 | 18 |
| 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 |
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine