Compound Detail
CHEMBL3813875
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Basic Information
| ChEMBL ID | CHEMBL3813875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWLPLKIBBKZUGZ-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.97
ALogP
6
HBA
0
HBD
66.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.03
EC50 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 7.03 | 6.855 | 94.0 | 2 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | Ki | 5.96 | 5.885 | 1100.0 | 2 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.89 | 5.89 | 1289.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 5.42 | 5.42 | 3825.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | Ki | = | 94.0 | nM | 7.03 | Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin)... | 26990539 |
| Oxysterols receptor LXR-beta | Ki | = | 211.0 | nM | 6.68 | Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin)... | 26990539 |
| Oxysterols receptor LXR-alpha | Ki | = | 1100.0 | nM | 5.96 | Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin... | 26990539 |
| Oxysterols receptor LXR-beta | EC50 | = | 1289.0 | nM | 5.89 | Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) tra... | 26990539 |
| Oxysterols receptor LXR-alpha | Ki | = | 1552.0 | nM | 5.81 | Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin... | 26990539 |
| Oxysterols receptor LXR-alpha | EC50 | = | 3825.0 | nM | 5.42 | Agonist activity at human LXRalpha ligand binding domain(167 to 447 residues) tr... | 26990539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26990539 | 10.1021/acs.jmedchem.5b02029 | Oxysterols receptor LXR-alpha | 5 |
| 26990539 | 10.1021/acs.jmedchem.5b02029 | Oxysterols receptor LXR-beta | 5 |
| 26990539 | 10.1021/acs.jmedchem.5b02029 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine