Compound Detail
CHEMBL593267
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Basic Information
| ChEMBL ID | CHEMBL593267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIOWJRXDKURKOW-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
452.9
MW (Da)
4.85
ALogP
5
HBA
1
HBD
99.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.0
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | EC50 | 8.0 | 7.18 | 10.0 | 2 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 6.26 | 6.26 | 543.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 6.2 | 6.2 | 630.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.9 | 5.9 | 1250.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 457.0 | ng/ml | Rattus norvegicus |
| AUC | 5417.0 | ng/ml | Rattus norvegicus |
| Cmax | 236.24 | nM | Rattus norvegicus |
| Cmax | 2801.82 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | EC50 | = | 10.0 | nM | 8.0 | Stimulation of [3H]cholesterol efflux in human THP1 foam cells loaded with ac-LD... | 19962892 |
| Oxysterols receptor LXR-beta | IC50 | = | 16.0 | nM | 7.8 | Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escheri... | 19962892 |
| THP-1 | EC50 | = | 440.0 | nM | 6.36 | Effect on ABCA1 gene expression in human differentiated THP1 cells | 19962892 |
| Oxysterols receptor LXR-alpha | IC50 | = | 543.0 | nM | 6.26 | Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escher... | 19962892 |
| Oxysterols receptor LXR-beta | EC50 | = | 630.0 | nM | 6.2 | Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 ... | 19962892 |
| HepG2 | EC50 | = | 1250.0 | nM | 5.9 | Effect on triglyceride accumulation in human HepG2 cells | 19962892 |
| Oxysterols receptor LXR-alpha | EC50 | = | 3000.0 | nM | 5.52 | Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7... | 19962892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19962892 | 10.1016/j.bmcl.2009.11.062 | THP-1 | 4 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | Plasma | 4 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | Oxysterols receptor LXR-alpha | 3 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | Oxysterols receptor LXR-beta | 3 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | HepG2 | 2 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | ADMET | 1 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | Liver X receptor (LXR alpha AND LXR beta) | 1 |
Data from ChEMBL 36 via Core Engine