Compound Detail
CHEMBL450409
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O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL450409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USWOEXHVBVCJOR-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
7.78
ALogP
4
HBA
0
HBD
51.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.47
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| J774 CHEMBL614123 | EC50 | 7.47 | 7.47 | 34.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 6.86 | 6.86 | 138.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.46 | 6.46 | 345.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 1.9 | nM | 8.72 | Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagg... | 19162487 |
| Oxysterols receptor LXR-alpha | IC50 | = | 15.0 | nM | 7.82 | Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagg... | 19162487 |
| J774 | EC50 | = | 34.0 | nM | 7.47 | Induction of ABCA1 mRNA expression in mouse J774 cells | 19162487 |
| Oxysterols receptor LXR-beta | EC50 | = | 138.0 | nM | 6.86 | Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 ... | 19162487 |
| Oxysterols receptor LXR-alpha | EC50 | = | 345.0 | nM | 6.46 | Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7... | 19162487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19162487 | 10.1016/j.bmc.2008.12.048 | Oxysterols receptor LXR-beta | 3 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | Oxysterols receptor LXR-alpha | 3 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | J774 | 2 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | Peroxisome proliferator-activated receptor alpha | 1 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | Peroxisome proliferator-activated receptor delta | 1 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine