Compound Detail
CHEMBL3890276
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CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2c(Cl)cccc2Cl)n1
Basic Information
| ChEMBL ID | CHEMBL3890276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTHAGUHHLRNGTA-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
543.5
MW (Da)
6.80
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.75
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.75 | 6.98 | 18.0 | 3 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 7.0 | 7.0 | 99.0 | 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-alpha | 1 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | 1 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Alpha-1-acid glycoprotein 1 | 1 |
| 27994765 | 10.1021/acsmedchemlett.6b00234 | Albumin | 1 |
Data from ChEMBL 36 via Core Engine