Compound Detail
CHEMBL3814478
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CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(C)(C)O)c(C(F)(F)F)n1
Basic Information
| ChEMBL ID | CHEMBL3814478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXOUVMGQDQYWNM-KRWDZBQOSA-N |
2
Targets
9
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
3.62
ALogP
7
HBA
1
HBD
86.6
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.1
EC50 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 8.1 | 8.0167 | 8.0 | 3 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | Ki | 6.8 | 6.6367 | 157.0 | 3 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.67 | 6.395 | 213.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.9333 | hr | Homo sapiens |
| T1/2 | 0.85 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
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