Compound Detail
CHEMBL591582
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CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
Basic Information
| ChEMBL ID | CHEMBL591582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRRBJCNZGQGKSK-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
5.22
ALogP
5
HBA
1
HBD
99.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.96
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| THP-1 CHEMBL614245 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 18.0 | nM | 7.75 | Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escheri... | 19962892 |
| THP-1 | EC50 | = | 110.0 | nM | 6.96 | Effect on ABCA1 gene expression in human differentiated THP1 cells | 19962892 |
| HepG2 | EC50 | = | 370.0 | nM | 6.43 | Effect on triglyceride accumulation in human HepG2 cells | 19962892 |
| Oxysterols receptor LXR-alpha | IC50 | = | 600.0 | nM | 6.22 | Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escher... | 19962892 |
| Oxysterols receptor LXR-beta | EC50 | = | 1600.0 | nM | 5.8 | Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 ... | 19962892 |
| Oxysterols receptor LXR-alpha | EC50 | = | 4500.0 | nM | 5.35 | Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7... | 19962892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19962892 | 10.1016/j.bmcl.2009.11.062 | Oxysterols receptor LXR-alpha | 3 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | Oxysterols receptor LXR-beta | 3 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | HepG2 | 2 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | THP-1 | 2 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | Liver X receptor (LXR alpha AND LXR beta) | 1 |
Data from ChEMBL 36 via Core Engine