Compound Detail
CHEMBL605314
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Basic Information
| ChEMBL ID | CHEMBL605314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSSRGWRMAQZYCP-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
446.4
MW (Da)
5.52
ALogP
5
HBA
0
HBD
60.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.14
IC50 2 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 7.14 | 7.14 | 72.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 6.9 | 6.9 | 125.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 6.1 | 6.1 | 799.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.08 | 6.08 | 840.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.59 | 5.59 | 2540.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4667.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2544.52 | nM | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 4.5 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 49.0 | nM | 7.31 | Displacement of [3H]T0901317 from human recombinant LXRalpha LBD | 20005711 |
| HepG2 | EC50 | = | 72.0 | nM | 7.14 | Increase in cellular triglyceride level in human HepG2 cells | 20005711 |
| THP-1 | EC50 | = | 125.0 | nM | 6.9 | Induction of ABCA1 mRNA upregulation in human THP1 cells | 20005711 |
| Oxysterols receptor LXR-beta | IC50 | = | 799.0 | nM | 6.1 | Displacement of [3H]T0901317 from human recombinant LXRbeta LBD | 20005711 |
| Oxysterols receptor LXR-alpha | EC50 | = | 840.0 | nM | 6.08 | Agonist activity at human Gal4-LBD fused LXRalpha LBD expressed in Huh7 cells by... | 20005711 |
| Oxysterols receptor LXR-beta | EC50 | = | 2540.0 | nM | 5.59 | 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 | 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 | HepG2 | 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