Compound Detail
CHEMBL216645
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O=C(O)Cc1ccc(NCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL216645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SENBJMMSGVHUDH-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
7.75
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.15 | 8.15 | 7.0 | 2 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 7.33 | 7.33 | 47.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 7.0 | nM | 8.15 | Displacement of [3H]T-0901317 from human LXR beta receptor | 17034119 |
| Oxysterols receptor LXR-beta | IC50 | = | 7.0 | nM | 8.15 | Binding affinity at human LXRbeta | 18023179 |
| Oxysterols receptor LXR-alpha | IC50 | = | 47.0 | nM | 7.33 | Displacement of [3H]T-0901317 from human LXR alpha receptor | 17034119 |
| Oxysterols receptor LXR-alpha | IC50 | = | 47.0 | nM | 7.33 | Binding affinity at human LXRalpha | 18023179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034119 | 10.1021/jm0609566 | Oxysterols receptor LXR-beta | 2 |
| 17034119 | 10.1021/jm0609566 | Oxysterols receptor LXR-alpha | 1 |
| 18023179 | 10.1016/j.bmcl.2007.11.013 | Oxysterols receptor LXR-beta | 1 |
| 18023179 | 10.1016/j.bmcl.2007.11.013 | Oxysterols receptor LXR-alpha | 1 |
| 18023179 | 10.1016/j.bmcl.2007.11.013 | Liver X receptor (LXR alpha AND LXR beta) | 1 |
Data from ChEMBL 36 via Core Engine