Compound Detail
CHEMBL382789
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CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12
Basic Information
| ChEMBL ID | CHEMBL382789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNZXFVFJRAJUDY-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
6.35
ALogP
5
HBA
1
HBD
75.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.75
EC50 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Peroxisome proliferator-activated receptor delta CHEMBL3979 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 18.0 | nM | 7.75 | Inhibition of LXR beta | 16529931 |
| Oxysterols receptor LXR-alpha | IC50 | = | 60.0 | nM | 7.22 | Inhibition of LXR alpha | 16529931 |
| Peroxisome proliferator-activated receptor alpha | IC50 | = | 140.0 | nM | 6.85 | Inhibition of PPAR alpha | 16529931 |
| Peroxisome proliferator-activated receptor delta | IC50 | = | 540.0 | nM | 6.27 | Inhibition of PPAR delta | 16529931 |
| Oxysterols receptor LXR-beta | EC50 | = | 1300.0 | nM | 5.89 | Activity at LXR beta as beta-lactamase transactivation in CHO cells | 16529931 |
| Oxysterols receptor LXR-alpha | EC50 | = | 3600.0 | nM | 5.44 | Activity at LXR alpha as beta-lactamase transactivation in CHO cells | 16529931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Oxysterols receptor LXR-alpha | 2 |
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Oxysterols receptor LXR-beta | 2 |
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Peroxisome proliferator-activated receptor alpha | 1 |
| 16529931 | 10.1016/j.bmcl.2006.02.050 | Peroxisome proliferator-activated receptor delta | 1 |
Data from ChEMBL 36 via Core Engine