Compound Detail
CHEMBL600851
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CCNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL600851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNTQPMQPAACQAY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
5.87
ALogP
5
HBA
1
HBD
85.4
PSA (Ų)
0.35
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 5.16 | 5.16 | 6864.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 730.0 | nM | 6.14 | Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escheri... | 19962892 |
| Oxysterols receptor LXR-alpha | IC50 | = | 6864.0 | nM | 5.16 | Displacement of [3H]TO901317 from human recombinant LXRalpha expressed in Escher... | 19962892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19962892 | 10.1016/j.bmcl.2009.11.062 | Liver X receptor (LXR alpha AND LXR beta) | 1 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | Oxysterols receptor LXR-alpha | 1 |
| 19962892 | 10.1016/j.bmcl.2009.11.062 | Oxysterols receptor LXR-beta | 1 |
Data from ChEMBL 36 via Core Engine