Compound Detail
CHEMBL3815001
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CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(CO)c(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL3815001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJGPMJDHZAMQSJ-INIZCTEOSA-N |
2
Targets
6
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
2.88
ALogP
7
HBA
1
HBD
86.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
EC50 2 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 8.05 | 8.05 | 9.0 | 2 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.17 | 7.17 | 68.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | Ki | 6.84 | 6.84 | 146.0 | 2 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.23 | 6.23 | 590.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3667 | hr | Homo sapiens |
| T1/2 | 0.6 | hr | Rattus norvegicus |
| T1/2 | 0.6333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | Ki | = | 9.0 | nM | 8.05 | Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin)... | 26990539 |
| Oxysterols receptor LXR-beta | Ki | = | 9.0 | nM | 8.05 | LXR alpha/beta Radioligand Binding Assay: Compounds of the invention were assess... | - |
| Oxysterols receptor LXR-beta | EC50 | = | 68.0 | nM | 7.17 | Agonist activity at human LXRbeta ligand binding domain(155 to 460 residues) tra... | 26990539 |
| Oxysterols receptor LXR-alpha | Ki | = | 146.0 | nM | 6.84 | Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin... | 26990539 |
| Oxysterols receptor LXR-alpha | Ki | = | 146.0 | nM | 6.84 | LXR alpha/beta Radioligand Binding Assay: Compounds of the invention were assess... | - |
| Oxysterols receptor LXR-alpha | EC50 | = | 590.0 | nM | 6.23 | 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 |
| 26990539 | 10.1021/acs.jmedchem.5b02029 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine