Compound Detail
CHEMBL1091976
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Cc1ccccc1S(=O)(=O)N(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1)Cc1c(F)cccc1Cl
Basic Information
| ChEMBL ID | CHEMBL1091976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTXOQIZNSINWFY-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.1
MW (Da)
6.25
ALogP
4
HBA
0
HBD
71.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.5
IC50 1 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 8.5 | 8.5 | 3.2 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 7.9 | 7.9 | 12.6 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | EC50 | = | 3.162 | nM | 8.5 | Agonist activity at LXRbeta ligand binding domain-mediated transcriptional activ... | 20345102 |
| Oxysterols receptor LXR-alpha | EC50 | = | 12.59 | nM | 7.9 | Agonist activity at LXRalpha ligand binding domain-mediated transcriptional acti... | 20345102 |
| Oxysterols receptor LXR-beta | IC50 | = | 12.59 | nM | 7.9 | Displacement of [N-methyl-3H]T1317 from human biotinylated LXRbeta LBD after 3 h... | 20345102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20345102 | 10.1021/jm901797p | Oxysterols receptor LXR-beta | 3 |
| 20345102 | 10.1021/jm901797p | Oxysterols receptor LXR-alpha | 2 |
Data from ChEMBL 36 via Core Engine