Compound Detail
CHEMBL1089232
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Basic Information
| ChEMBL ID | CHEMBL1089232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHEOPZZFNWUQEY-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
5.95
ALogP
4
HBA
0
HBD
59.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.46
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 6.46 | 6.46 | 350.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 6.05 | 6.05 | 900.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.7 | 5.575 | 2020.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 18.0 | nM | 7.75 | Displacement of [3H]T0901317 from human LXRbeta ligand binding domain | 20350005 |
| Oxysterols receptor LXR-alpha | IC50 | = | 165.0 | nM | 6.78 | Displacement of [3H]T0901317 from human LXRalpha ligand binding domain | 20350005 |
| HepG2 | EC50 | = | 350.0 | nM | 6.46 | Induction of [3H]cholesterol efflux in human HepG2 cells loaded with ac-LDL asse... | 20350005 |
| THP-1 | EC50 | = | 900.0 | nM | 6.05 | Induction of ABCA1 expression in human THP1 cells | 20350005 |
| Oxysterols receptor LXR-beta | EC50 | = | 2020.0 | nM | 5.7 | Agonist activity at human recombinant LXRbeta ligand binding domain in human HuH... | 20350005 |
| Oxysterols receptor LXR-beta | EC50 | = | 3590.0 | nM | 5.45 | Agonist activity at human recombinant LXRalpha ligand binding domain in human Hu... | 20350005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20350005 | 10.1021/jm100034x | Oxysterols receptor LXR-alpha | 3 |
| 20350005 | 10.1021/jm100034x | Oxysterols receptor LXR-beta | 3 |
| 20350005 | 10.1021/jm100034x | THP-1 | 2 |
| 20350005 | 10.1021/jm100034x | HepG2 | 2 |
| 20350005 | 10.1021/jm100034x | Liver X receptor (LXR alpha AND LXR beta) | 1 |
| 20350005 | 10.1021/jm100034x | ADMET | 1 |
| 20350005 | 10.1021/jm100034x | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine