Compound Detail
CHEMBL3814501
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CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(Cl)c(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL3814501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWVQEDYQXWDKTA-HNNXBMFYSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
480.9
MW (Da)
4.04
ALogP
6
HBA
0
HBD
66.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.68
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.68 | 7.68 | 21.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 7.04 | 7.04 | 92.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3167 | hr | Homo sapiens |
| T1/2 | 0.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin)... | 26990539 |
| Oxysterols receptor LXR-alpha | Ki | = | 3.0 | nM | 8.52 | Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin... | 26990539 |
| Oxysterols receptor LXR-beta | EC50 | = | 21.0 | nM | 7.68 | Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) tra... | 26990539 |
| Oxysterols receptor LXR-alpha | EC50 | = | 92.0 | nM | 7.04 | 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 | 3 |
| 26990539 | 10.1021/acs.jmedchem.5b02029 | Oxysterols receptor LXR-beta | 3 |
| 26990539 | 10.1021/acs.jmedchem.5b02029 | Liver microsome | 2 |
| 26990539 | 10.1021/acs.jmedchem.5b02029 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine