Compound Detail
CHEMBL377218
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Basic Information
| ChEMBL ID | CHEMBL377218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJPMVXGXXLNBEN-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
5.92
ALogP
5
HBA
1
HBD
77.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.14
EC50 2 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 6.7 | 6.7 | 199.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 72.0 | nM | 7.14 | Inhibition of LXR alpha | 16529931 |
| Oxysterols receptor LXR-beta | IC50 | = | 199.0 | nM | 6.7 | Inhibition of LXR beta | 16529931 |
| Oxysterols receptor LXR-alpha | EC50 | = | 1900.0 | nM | 5.72 | Activity at LXR alpha as beta-lactamase transactivation in CHO cells | 16529931 |
| Oxysterols receptor LXR-beta | EC50 | = | 2800.0 | nM | 5.55 | Activity at LXR beta as beta-lactamase transactivation in CHO cells | 16529931 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of PPAR alpha | 16529931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | 2 |
| 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