Compound Detail
CHEMBL4868491
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CC(C)(O)CNC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4868491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOUXWWBOVSADDJ-YZUZCNPQSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
628.6
MW (Da)
5.58
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.51
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 8.51 | 8.005 | 3.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 3.0 | nM | 8.52 | General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential liga... | - |
| Nuclear receptor ROR-gamma | EC50 | = | 3.1 | nM | 8.51 | Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat e... | 33591748 |
| Nuclear receptor ROR-gamma | EC50 | = | 32.0 | nM | 7.5 | Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blo... | 33591748 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33591748 | 10.1021/acs.jmedchem.0c01992 | ADMET | 3 |
| 33591748 | 10.1021/acs.jmedchem.0c01992 | Nuclear receptor ROR-gamma | 2 |
Data from ChEMBL 36 via Core Engine