Compound Detail
CHEMBL4864029
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CC(=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 | CHEMBL4864029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NACPOCRTATWMHW-PWRODBHTSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.5
MW (Da)
5.65
ALogP
3
HBA
1
HBD
63.2
PSA (Ų)
0.39
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.27
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.3 | 8.175 | 5.0 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | EC50 | 8.27 | 7.595 | 5.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 5.0 | nM | 8.3 | General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential liga... | - |
| Nuclear receptor ROR-gamma | EC50 | = | 5.4 | nM | 8.27 | Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat e... | 33591748 |
| Nuclear receptor ROR-gamma | IC50 | = | 9.0 | nM | 8.05 | General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential liga... | - |
| Nuclear receptor ROR-gamma | EC50 | = | 120.0 | nM | 6.92 | 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 | Nuclear receptor ROR-gamma | 2 |
| 33591748 | 10.1021/acs.jmedchem.0c01992 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine