Compound Detail
CHEMBL396953
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O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C#Cc2ccccc2)C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL396953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAKKPZOSAFYJBK-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.5
MW (Da)
5.25
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.0
IC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor subfamily 1 group I member 2 | IC50 | = | 630.96 | nM | 6.2 | Displacement of [N-methyl-3H]GW0438X from human PXR | 17215127 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 1000.0 | nM | 6.0 | Antagonist activity at human PXR by transient transfection assay | 17215127 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17215127 | 10.1016/j.bmc.2006.12.026 | Nuclear receptor subfamily 1 group I member 2 | 3 |
| 17215127 | 10.1016/j.bmc.2006.12.026 | Oxysterols receptor LXR-beta | 2 |
Data from ChEMBL 36 via Core Engine