Compound Detail
CHEMBL595124
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CC(C)(O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
Basic Information
| ChEMBL ID | CHEMBL595124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIZFRFCHCJRXFS-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
8.53
ALogP
3
HBA
1
HBD
42.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.92
IC50 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Oxysterols receptor LXR-beta CHEMBL2417346 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | IC50 | = | 3.3 | nM | 8.48 | Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domai... | 19853462 |
| Oxysterols receptor LXR-alpha | IC50 | = | 5.2 | nM | 8.28 | Displacement of [3H]T0901317 from human recombinant LXRalpha ligand binding doma... | 19853462 |
| Oxysterols receptor LXR-beta | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at LXRbeta in mouse J774 cells assessed as upregulation of ABCA... | 19853462 |
| Oxysterols receptor LXR-beta | EC50 | = | 31.0 | nM | 7.51 | Agonist activity at human recombinant LXRbeta expressed in CHO cells assessed as... | 19853462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19853462 | 10.1016/j.bmc.2009.10.001 | Oxysterols receptor LXR-beta | 5 |
| 19853462 | 10.1016/j.bmc.2009.10.001 | Oxysterols receptor LXR-alpha | 1 |
| 19853462 | 10.1016/j.bmc.2009.10.001 | Peroxisome proliferator-activated receptor alpha | 1 |
| 19853462 | 10.1016/j.bmc.2009.10.001 | Peroxisome proliferator-activated receptor delta | 1 |
| 19853462 | 10.1016/j.bmc.2009.10.001 | Peroxisome proliferator-activated receptor gamma | 1 |
| 19853462 | 10.1016/j.bmc.2009.10.001 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine