Compound Detail
CHEMBL3910597
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CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2Cl)c(C(C)(C)c2c(Cl)cccc2Cl)n1
Basic Information
| ChEMBL ID | CHEMBL3910597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCAWBEDTJCPNOG-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
626.0
MW (Da)
7.09
ALogP
6
HBA
2
HBD
92.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.7
Ki 2 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 8.7 | 8.19 | 2.0 | 3 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | Ki | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Oxysterols receptor LXR-beta | 6 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Oxysterols receptor LXR-alpha | 2 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | 1 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine