Compound Detail
CHEMBL1097159
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Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cc(S(C)(=O)=O)c(F)cc2F)c1
Basic Information
| ChEMBL ID | CHEMBL1097159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKRQECRQGLCHTJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
6.58
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.48
EC50 1 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 6.71 | 6.71 | 195.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Rattus norvegicus |
| 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 | = | 3.3 | nM | 8.48 | Displacement of [3H]T0901317 from LXRbeta ligand binding domain | 20382019 |
| Oxysterols receptor LXR-alpha | IC50 | = | 10.0 | nM | 8.0 | Displacement of [3H]T0901317 from LXRalpha ligand binding domain | 20382019 |
| Oxysterols receptor LXR-beta | EC50 | = | 195.0 | nM | 6.71 | Agonist activity at human recombinant LXRbeta ligand binding domain in HuH7 cell... | 20382019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Oxysterols receptor LXR-beta | 3 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Liver microsomes | 2 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Oxysterols receptor LXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine