Compound Detail
CHEMBL1098402
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CS(=O)(=O)c1ccc(-c2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL1098402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTXMYMGYFCGBAL-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
6
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
EC50 4 meas. best 6.24
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 6.43 | 6.43 | 372.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 6.24 | 6.24 | 571.0 | 1 |
| Huh-7 CHEMBL614039 | EC50 | 6.24 | 6.24 | 571.0 | 1 |
| J774 CHEMBL614123 | EC50 | 6.24 | 6.24 | 571.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1167 | hr | Rattus norvegicus |
| T1/2 | 0.45 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 109.0 | nM | 6.96 | Displacement of [3H]T0901317 from LXRbeta ligand binding domain | 20382019 |
| Oxysterols receptor LXR-alpha | IC50 | = | 372.0 | nM | 6.43 | Displacement of [3H]T0901317 from LXRalpha ligand binding domain | 20382019 |
| J774 | EC50 | = | 571.0 | nM | 6.24 | Upregulation of ABCA1 mRNA level in mouse J774 cells | 20382019 |
| Huh-7 | EC50 | = | 571.0 | nM | 6.24 | Upregulation of SREB1c mRNA level in human HuH7 cells | 20382019 |
| HepG2 | EC50 | = | 571.0 | nM | 6.24 | Increase in triglyceride level in human HepG2 cells | 20382019 |
| Oxysterols receptor LXR-beta | EC50 | = | 3300.0 | nM | 5.48 | 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 | J774 | 2 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Huh-7 | 2 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | HepG2 | 2 |
| 20382019 | 10.1016/j.bmcl.2010.03.031 | Oxysterols receptor LXR-alpha | 1 |
Data from ChEMBL 36 via Core Engine