Compound Detail
CHEMBL1093266
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Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL1093266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSOXOVKYGWBTPB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
6.69
ALogP
5
HBA
0
HBD
84.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.5 | 7.45 | 31.6 | 2 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 31.62 | nM | 7.5 | Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 h... | 20345102 |
| Oxysterols receptor LXR-beta | IC50 | = | 40.0 | nM | 7.4 | Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... | - |
| Oxysterols receptor LXR-alpha | IC50 | = | 100.0 | nM | 7.0 | Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) E... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | HEK-293T | 346 |
| - | 10.6019/CHEMBL4689842 | U2OS | 345 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 342 |
| 20345102 | 10.1021/jm901797p | HepG2 | 3 |
| 20345102 | 10.1021/jm901797p | THP-1 | 2 |
| 20345102 | 10.1021/jm901797p | Oxysterols receptor LXR-beta | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5723379 | Oxysterols receptor LXR-alpha | 1 |
| - | 10.6019/CHEMBL5665443 | Methyl-CpG-binding domain protein 4 | 1 |
| - | 10.6019/CHEMBL5060014 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5060014 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5060014 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5060014 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5060014 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5060014 | Peregrin | 1 |
| - | 10.6019/CHEMBL5060014 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5060014 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5060014 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine