Compound Detail
CHEMBL387997
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Basic Information
| ChEMBL ID | CHEMBL387997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LORGBPUOJISMFM-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
7
PK Parameters
15
Publications
0
Known Names
Molecular Properties
492.9
MW (Da)
6.02
ALogP
5
HBA
0
HBD
51.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.01 | 6.805 | 98.0 | 2 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.22 | 5.93 | 608.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7137.33 | ng.hr.mL-1 | Mus musculus |
| AUC | 7916.67 | ng.hr.mL-1 | Mus musculus |
| CL | 12.23 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 20400.0 | nM | Mus musculus |
| Cmax | 4900.0 | nM | Mus musculus |
| F | 28.0 | % | Mus musculus |
| T1/2 | 6.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | EC50 | = | 98.0 | nM | 7.01 | Activity at human LXRbeta by Gal4 transactivation assay | 17665897 |
| Oxysterols receptor LXR-beta | EC50 | = | 250.0 | nM | 6.6 | Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as... | 17665897 |
| Oxysterols receptor LXR-alpha | EC50 | = | 608.0 | nM | 6.22 | Activity at human LXRalpha by Gal4 transactivation assay | 17665897 |
| Oxysterols receptor LXR-alpha | EC50 | = | 2300.0 | nM | 5.64 | Agonist activity at GAL-linked human LXRalpha expressed in THP1 cells assessed a... | 17665897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17665897 | 10.1021/jm070453f | Mus musculus | 8 |
| 17665897 | 10.1021/jm070453f | Oxysterols receptor LXR-beta | 5 |
| 17665897 | 10.1021/jm070453f | Oxysterols receptor LXR-alpha | 5 |
| 17665897 | 10.1021/jm070453f | Macrophage | 4 |
| 17665897 | 10.1021/jm070453f | THP-1 | 2 |
| 17665897 | 10.1021/jm070453f | HepG2 | 2 |
| 17665897 | 10.1021/jm070453f | Liver | 2 |
| 17665897 | 10.1021/jm070453f | Retinoid X receptor | 1 |
| 17665897 | 10.1021/jm070453f | Bile acid receptor | 1 |
| 17665897 | 10.1021/jm070453f | Peroxisome proliferator-activated receptor | 1 |
| 17665897 | 10.1021/jm070453f | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 17665897 | 10.1021/jm070453f | Glucocorticoid receptor | 1 |
| 17665897 | 10.1021/jm070453f | Vitamin D3 receptor | 1 |
| 17665897 | 10.1021/jm070453f | Hepatocyte | 1 |
| 17665897 | 10.1021/jm070453f | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine