Compound Detail
CHEMBL460198
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Basic Information
| ChEMBL ID | CHEMBL460198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDKRBDPKBAQNEZ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
458.9
MW (Da)
6.13
ALogP
4
HBA
0
HBD
51.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.16
IC50 2 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 | 1 |
| J774 CHEMBL614123 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | IC50 | 6.8 | 6.8 | 158.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 6.24 | 6.24 | 572.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 5.91 | 5.91 | 1237.0 | 1 |
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]T0901317 from human recombinant N-terminal biotinylated tagg... | 19162487 |
| J774 | EC50 | = | 70.0 | nM | 7.16 | Induction of ABCA1 mRNA expression in mouse J774 cells | 19162487 |
| Oxysterols receptor LXR-alpha | IC50 | = | 158.0 | nM | 6.8 | Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagg... | 19162487 |
| Oxysterols receptor LXR-beta | EC50 | = | 572.0 | nM | 6.24 | Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 ... | 19162487 |
| Oxysterols receptor LXR-alpha | EC50 | = | 1237.0 | nM | 5.91 | Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7... | 19162487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19162487 | 10.1016/j.bmc.2008.12.048 | Oxysterols receptor LXR-beta | 3 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | Oxysterols receptor LXR-alpha | 3 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | J774 | 2 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | Peroxisome proliferator-activated receptor alpha | 1 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | Peroxisome proliferator-activated receptor delta | 1 |
| 19162487 | 10.1016/j.bmc.2008.12.048 | Peroxisome proliferator-activated receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine