Compound Detail
CHEMBL4780872
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CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4780872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDPMDXUGCPQCIS-VAVYLYDRSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
5.33
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.51
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.17
Ki 1 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | EC50 | 9.17 | 9.17 | 0.7 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | EC50 | 8.97 | 8.97 | 1.1 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 6.83 | 6.83 | 148.6 | 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 | = | 0.68 | nM | 9.17 | Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured af... | 32248003 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | EC50 | = | 1.071 | nM | 8.97 | Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured a... | 32248003 |
| Oxysterols receptor LXR-beta | Ki | = | 148.6 | nM | 6.83 | Displacement of hyodeoxycholicacid-based fluorescent tracer from recombinant hum... | 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