Compound Detail
CHEMBL4635823
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C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2C(=O)N2CCCC[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4635823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDGNBIOMGVKCOR-STQMWFEESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
697.7
MW (Da)
5.83
ALogP
9
HBA
2
HBD
155.6
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Kd 2 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 10.0 | 7.89 | 0.1 | 2 |
| Nuclear receptor ROR-beta CHEMBL3091268 | Kd | 5.95 | 5.95 | 1121.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | IC50 | = | 0.1 | nM | 10.0 | Binding affinity to recombinant human RORgammat transfected in human HEK293T cel... | 32334912 |
| Nuclear receptor ROR-beta | Kd | = | 1121.0 | nM | 5.95 | Binding affinity to RORbeta (unknown origin) assessed as dissociation constant b... | 32334912 |
| Nuclear receptor ROR-gamma | IC50 | = | 1650.0 | nM | 5.78 | Inverse agonist activity at RORgammat in human whole blood assessed as reduction... | 32334912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-gamma | 4 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | No relevant target | 2 |
| 32334912 | 10.1016/j.bmcl.2020.127174 | Nuclear receptor ROR-beta | 2 |
Data from ChEMBL 36 via Core Engine