Compound Detail
CHEMBL595804
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COCCCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c1
Basic Information
| ChEMBL ID | CHEMBL595804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLHRETMILCOKED-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
6.83
ALogP
5
HBA
0
HBD
65.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
EC50 1 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Liver X receptor CHEMBL3706564 | EC50 | 6.56 | 6.56 | 274.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.01667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | IC50 | = | 3.2 | nM | 8.49 | Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD | 19932617 |
| Oxysterols receptor LXR-beta | IC50 | = | 19.0 | nM | 7.72 | Displacement of [3H]T0901317 from human recombinant LXRbeta-LBD | 19932617 |
| Liver X receptor | EC50 | = | 274.0 | nM | 6.56 | Agonist activity at human recombinant LXR-LBD by Gal4beta transactivation assay | 19932617 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19932617 | 10.1016/j.bmcl.2009.10.132 | Liver X receptor | 2 |
| 19932617 | 10.1016/j.bmcl.2009.10.132 | Liver microsomes | 1 |
| 19932617 | 10.1016/j.bmcl.2009.10.132 | J774.A1 | 1 |
| 19932617 | 10.1016/j.bmcl.2009.10.132 | Oxysterols receptor LXR-beta | 1 |
| 19932617 | 10.1016/j.bmcl.2009.10.132 | Oxysterols receptor LXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine