Compound Detail
CHEMBL595937
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Basic Information
| ChEMBL ID | CHEMBL595937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBWKFFVZKTYRJE-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
5.91
ALogP
5
HBA
0
HBD
60.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.89
IC50 2 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 6.25 | 6.25 | 561.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.17 | 6.17 | 680.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.64 | 5.64 | 2280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7792.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3085.91 | nM | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.35 | hr | Homo sapiens |
| T1/2 | 6.1 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 30.0 | nM | 7.52 | Displacement of [3H]T0901317 from human recombinant LXRalpha LBD | 20005711 |
| THP-1 | EC50 | = | 130.0 | nM | 6.89 | Induction of ABCA1 mRNA upregulation in human THP1 cells | 20005711 |
| Oxysterols receptor LXR-beta | IC50 | = | 561.0 | nM | 6.25 | Displacement of [3H]T0901317 from human recombinant LXRbeta LBD | 20005711 |
| Oxysterols receptor LXR-alpha | EC50 | = | 680.0 | nM | 6.17 | Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by... | 20005711 |
| Oxysterols receptor LXR-beta | EC50 | = | 2280.0 | nM | 5.64 | Agonist activity at human Gal4-LBD fused LXRbeta LBD expressed in Huh7 cells by ... | 20005711 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20005711 | 10.1016/j.bmcl.2009.11.098 | Mus musculus | 4 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | HepG2 | 4 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | Oxysterols receptor LXR-alpha | 3 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | Oxysterols receptor LXR-beta | 3 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | THP-1 | 2 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | Liver microsomes | 2 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | ADMET | 1 |
| 20005711 | 10.1016/j.bmcl.2009.11.098 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine