Compound Detail
CHEMBL3914727
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Basic Information
| ChEMBL ID | CHEMBL3914727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSLBVBOGQLFVOY-OAQYLSRUSA-N |
5
Targets
7
Activities
3
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
3.10
ALogP
8
HBA
0
HBD
90.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.27
EC50 2 meas. best 7.75
Ki 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4093 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.27 | 5.27 | 5370.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.18 | 5.18 | 6616.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.89 | 4.89 | 12920.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | Ki | = | 4.0 | nM | 8.4 | Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin) | 27599745 |
| Oxysterols receptor LXR-beta | EC50 | = | 18.0 | nM | 7.75 | Agonist activity at LXRbeta LBD (unknown origin) fused with Gal4-DNA binding dom... | 27599745 |
| Oxysterols receptor LXR-alpha | Ki | = | 22.0 | nM | 7.66 | Displacement of radiolabeled T0901317 from LXRalpha LBD (unknown origin) | 27599745 |
| Oxysterols receptor LXR-alpha | EC50 | = | 57.0 | nM | 7.24 | Agonist activity at LXRalpha LBD (unknown origin) fused with Gal4-DNA binding do... | 27599745 |
| Cytochrome P450 2D6 | IC50 | = | 5370.0 | nM | 5.27 | Inhibition of CYP2D6 (unknown origin) | 27599745 |
| Cytochrome P450 2C9 | IC50 | = | 6616.0 | nM | 5.18 | Inhibition of CYP2C9 (unknown origin) | 27599745 |
| Cytochrome P450 3A4 | IC50 | = | 12920.0 | nM | 4.89 | Inhibition of CYP3A4 (unknown origin) | 27599745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Oxysterols receptor LXR-alpha | 3 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Oxysterols receptor LXR-beta | 3 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Cytochrome P450 3A4 | 1 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Cytochrome P450 2D6 | 1 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | Cytochrome P450 2C9 | 1 |
| 27599745 | 10.1016/j.bmcl.2016.08.089 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine