Compound Detail
CHEMBL1099133
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COc1ccc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)cc1S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL1099133 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKHOYUJKXDXRQG-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
6.31
ALogP
4
HBA
0
HBD
56.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 6.2 | 6.2 | 629.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 629.0 | nM | 6.2 | Displacement of [3H]T0901317 from LXRbeta ligand binding domain | 20382019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Oxysterols receptor LXR-beta | 2 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Oxysterols receptor LXR-alpha | 1 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine