Compound Detail
CHEMBL3360971
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CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2Cl)n1
Basic Information
| ChEMBL ID | CHEMBL3360971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDYKELQKNHNOIN-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
467.0
MW (Da)
5.49
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.08
Ki 2 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Liver X receptor CHEMBL3706564 | EC50 | 8.08 | 7.465 | 8.3 | 2 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta CHEMBL3430878 | Ki | 7.23 | 7.23 | 59.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha CHEMBL3430879 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Liver X receptor | EC50 | = | 8.3 | nM | 8.08 | Transactivation of LXR in human whole blood assessed as induction of ABCA1 after... | 25435151 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | Ki | = | 59.0 | nM | 7.23 | Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in i... | 25435151 |
| Liver X receptor | EC50 | = | 140.0 | nM | 6.85 | Transactivation of LXR (unknown origin) expressed in human HeLa cells by ABCA1 L... | 25435151 |
| Oxysterols receptor LXR-beta | EC50 | = | 600.0 | nM | 6.22 | Transactivation of LXRbeta (unknown origin) expressed in CV1 cells by luciferase... | 25435151 |
| Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | Ki | = | 1600.0 | nM | 5.8 | Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in ... | 25435151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25435151 | 10.1016/j.bmcl.2014.11.029 | Liver X receptor | 4 |
| 25435151 | 10.1016/j.bmcl.2014.11.029 | Oxysterols receptor LXR-beta | 2 |
| 25435151 | 10.1016/j.bmcl.2014.11.029 | Plasma | 2 |
| 25435151 | 10.1016/j.bmcl.2014.11.029 | Oxysterols receptor LXR-alpha | 1 |
| 25435151 | 10.1016/j.bmcl.2014.11.029 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta | 1 |
| 25435151 | 10.1016/j.bmcl.2014.11.029 | Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha | 1 |
| 25435151 | 10.1016/j.bmcl.2014.11.029 | Liver | 1 |
Data from ChEMBL 36 via Core Engine