Compound Detail
CHEMBL4797369
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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 | CHEMBL4797369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIKYKYFYFWNCSE-PDDLMNHVSA-N |
6
Targets
6
Activities
3
Assay Types
0
PK Parameters
8
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
IC50 3 meas. best 5.75
EC50 2 meas. best 10.06
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | EC50 | 10.06 | 10.06 | 0.1 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | EC50 | 9.57 | 9.57 | 0.3 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 7.0 | 7.0 | 101.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.75 | 5.75 | 1780.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.65 | 5.65 | 2230.0 | 1 |
| A 172 CHEMBL614512 | IC50 | 5.22 | 5.22 | 6030.0 | 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 | = | 0.088 | nM | 10.06 | Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured af... | 32248003 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | EC50 | = | 0.27 | nM | 9.57 | Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured a... | 32248003 |
| Oxysterols receptor LXR-beta | Ki | = | 101.0 | nM | 7.0 | Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant hum... | 32248003 |
| U-87 MG | IC50 | = | 1780.0 | nM | 5.75 | Antiproliferative activity against human U87 cells overexpressing EGFR variant I... | 32248003 |
| U-251 | IC50 | = | 2230.0 | nM | 5.65 | Antiproliferative activity against human U-251 cells measured after 7 days by CC... | 32248003 |
| A 172 | IC50 | = | 6030.0 | nM | 5.22 | Antiproliferative activity against human A 172 cells measured after 7 days by CC... | 32248003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32248003 | 10.1016/j.ejmech.2020.112240 | Unchecked | 10 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | U-87 MG | 2 |
| 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 | Oxysterols receptor LXR-beta | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | U-251 | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | A 172 | 1 |
| 32248003 | 10.1016/j.ejmech.2020.112240 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine