Compound Detail
CHEMBL502579
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O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCCC1
Basic Information
| ChEMBL ID | CHEMBL502579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQNXCYFWSCPJOI-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
8.54
ALogP
3
HBA
0
HBD
42.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.01
IC50 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.01 | 7.01 | 98.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.36 | 6.36 | 435.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 2.6 | nM | 8.59 | Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagg... | 19162487 |
| Oxysterols receptor LXR-alpha | IC50 | = | 12.0 | nM | 7.92 | Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagg... | 19162487 |
| Oxysterols receptor LXR-beta | EC50 | = | 98.0 | nM | 7.01 | Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 ... | 19162487 |
| Oxysterols receptor LXR-alpha | EC50 | = | 435.0 | nM | 6.36 | 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 |
Data from ChEMBL 36 via Core Engine