Compound Detail
CHEMBL4216643
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O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)Nc1ccncc1
Basic Information
| ChEMBL ID | CHEMBL4216643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOFKGHWSZHDQNO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
609.5
MW (Da)
5.23
ALogP
6
HBA
2
HBD
99.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 6.6 | 6.6 | 250.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 5.68 | 5.68 | 2070.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.51 | 5.51 | 3120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | EC50 | = | 28.0 | nM | 7.55 | Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain ex... | 29233651 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 250.0 | nM | 6.6 | Transactivation of PXR in human HepG2 cells by receptor transactivation assay | 29233651 |
| Oxysterols receptor LXR-alpha | EC50 | = | 2070.0 | nM | 5.68 | Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation e... | 29233651 |
| Oxysterols receptor LXR-beta | EC50 | = | 3120.0 | nM | 5.51 | Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation 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 | Oxysterols receptor LXR-beta | 2 |
| 29233651 | 10.1016/j.bmcl.2017.12.006 | Nuclear receptor ROR-gamma | 1 |
Data from ChEMBL 36 via Core Engine