Compound Detail
CHEMBL4204747
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(O)CNC(=O)C[C@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL4204747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKDNXLPZDBZVOG-QGZVFWFLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
586.5
MW (Da)
3.93
ALogP
5
HBA
3
HBD
106.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.54 | 5.54 | 2860.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-alpha | EC50 | = | 320.0 | nM | 6.5 | Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation e... | 29233651 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 2860.0 | nM | 5.54 | Transactivation of PXR in human HepG2 cells by receptor transactivation assay | 29233651 |
| Nuclear receptor ROR-gamma | EC50 | = | 7500.0 | nM | 5.12 | Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain ex... | 29233651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29233651 | 10.1016/j.bmcl.2017.12.006 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 29233651 | 10.1016/j.bmcl.2017.12.006 | Oxysterols receptor LXR-alpha | 2 |
| 29233651 | 10.1016/j.bmcl.2017.12.006 | ADMET | 2 |
| 29233651 | 10.1016/j.bmcl.2017.12.006 | Nuclear receptor ROR-gamma | 1 |
| 29233651 | 10.1016/j.bmcl.2017.12.006 | Oxysterols receptor LXR-beta | 1 |
Data from ChEMBL 36 via Core Engine