Compound Detail
CHEMBL4762542
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COC(=O)c1ccc(-c2cccc([C@@H]3N(C(=O)OC(C)(C)C)CC[C@@]34C(=O)Nc3ccccc34)c2)cc1S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4762542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSIIUZYJPVSIJG-HVNZXBJASA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
5.12
ALogP
7
HBA
1
HBD
119.1
PSA (Ų)
0.43
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.04
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | EC50 | 9.04 | 9.04 | 0.9 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | EC50 | 8.76 | 8.76 | 1.7 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 5.92 | 5.92 | 1200.0 | 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 | = | 0.905 | nM | 9.04 | Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured af... | 32248003 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | EC50 | = | 1.746 | nM | 8.76 | Agonist activity at human RXRalpha/LXRalpha expressed in HEK293 cells measured a... | 32248003 |
| Oxysterols receptor LXR-beta | Ki | = | 1200.0 | nM | 5.92 | 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