Compound Detail
CHEMBL4755317
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CC(C)(C)OC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4755317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCOXMLFEWOILDZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
4.82
ALogP
6
HBA
2
HBD
113.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.76
IC50 1 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | EC50 | 9.76 | 9.76 | 0.2 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | EC50 | 9.43 | 9.43 | 0.4 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.15 | 5.15 | 7050.0 | 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 | = | 0.174 | nM | 9.76 | Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured af... | 32248003 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | EC50 | = | 0.372 | nM | 9.43 | Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured a... | 32248003 |
| U-87 MG | IC50 | = | 7050.0 | nM | 5.15 | Antiproliferative activity against human U87 cells overexpressing EGFR variant I... | 32248003 |
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 |
Data from ChEMBL 36 via Core Engine