Compound Detail
CHEMBL551248
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Cn1ccc2cccc(COc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
Basic Information
| ChEMBL ID | CHEMBL551248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBNWVQXJYIJWEI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
8.58
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.57
IC50 2 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | EC50 | 5.57 | 5.57 | 2670.0 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | EC50 | 5.07 | 5.07 | 8440.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | EC50 | = | 2670.0 | nM | 5.57 | Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured af... | 32248003 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | EC50 | = | 8440.0 | nM | 5.07 | Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured a... | 32248003 |
| Oxysterols receptor LXR-beta | IC50 | = | 20000.0 | nM | 4.7 | Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagg... | 19394832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19394832 | 10.1016/j.bmc.2009.04.012 | Oxysterols receptor LXR-beta | 1 |
| 19394832 | 10.1016/j.bmc.2009.04.012 | Oxysterols receptor LXR-alpha | 1 |
| 19394832 | 10.1016/j.bmc.2009.04.012 | Liver X receptor (LXR alpha AND LXR beta) | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine