Compound Detail
CHEMBL4212978
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CC(C)(O)[C@H](F)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 | CHEMBL4212978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FQWMGYJHFABALZ-FXAWDEMLSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
618.5
MW (Da)
4.26
ALogP
5
HBA
3
HBD
106.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.41
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.66 | 7.66 | 22.1 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 22.1 | nM | 7.66 | Spa Binding Assay: The binding of potential ligands to RORγ is measured by compe... | - |
| Nuclear receptor ROR-gamma | EC50 | = | 39.0 | nM | 7.41 | Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain ex... | 29233651 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 2000.0 | nM | 5.7 | Transactivation of PXR in human HepG2 cells by receptor transactivation assay | 29233651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29233651 | 10.1016/j.bmcl.2017.12.006 | Mus musculus | 19 |
| 29233651 | 10.1016/j.bmcl.2017.12.006 | Cytochrome P450 3A11 | 3 |
| 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 | 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-alpha | 1 |
| 29233651 | 10.1016/j.bmcl.2017.12.006 | Oxysterols receptor LXR-beta | 1 |
Data from ChEMBL 36 via Core Engine