Compound Detail
CHEMBL1098401
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CS(=O)(=O)c1cccc(-c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
Basic Information
| ChEMBL ID | CHEMBL1098401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYNWRKZLIIDPBU-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
7.58
ALogP
3
HBA
0
HBD
47.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 1.5 | nM | 8.82 | Displacement of [3H]T0901317 from LXRbeta ligand binding domain | 20382019 |
| Oxysterols receptor LXR-alpha | IC50 | = | 7.0 | nM | 8.15 | Displacement of [3H]T0901317 from LXRalpha ligand binding domain | 20382019 |
| Oxysterols receptor LXR-beta | EC50 | = | 100.0 | nM | 7.0 | 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 | Oxysterols receptor LXR-alpha | 1 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine