Compound Detail
CHEMBL4748480
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CC(C)(C)OC(=O)N1CC[C@@]2(C(=O)Nc3ccccc32)[C@@H]1c1cccc(Nc2ccc(CO)c(S(C)(=O)=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4748480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIKYKYFYFWNCSE-YZNIXAGQSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
4.90
ALogP
7
HBA
3
HBD
125.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.32
IC50 2 meas. best 5.75
Ki 1 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | EC50 | 9.32 | 9.32 | 0.5 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | EC50 | 9.03 | 9.03 | 0.9 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 6.63 | 6.63 | 234.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.75 | 5.75 | 1780.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.65 | 5.65 | 2230.0 | 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 | = | 0.474 | nM | 9.32 | Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured af... | 32248003 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | EC50 | = | 0.928 | nM | 9.03 | Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured a... | 32248003 |
| Oxysterols receptor LXR-beta | Ki | = | 234.3 | nM | 6.63 | Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant hum... | 32248003 |
| Unchecked | IC50 | = | 1780.0 | nM | 5.75 | Cytotoxicity against U87MG Human EGFR vIII cells | 35786935 |
| U-251 | IC50 | = | 2230.0 | nM | 5.65 | Cytotoxicity against human U-251 cells | 35786935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32248003 | 10.1016/j.ejmech.2020.112240 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | 2 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | 2 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Unchecked | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | Oxysterols receptor LXR-beta | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | U-87 MG | 1 |
| 35786935 | 10.1021/acs.jmedchem.1c01946 | U-251 | 1 |
| 35786935 | 10.1021/acs.jmedchem.1c01946 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine