Compound Detail
CHEMBL5800104
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CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3noc(CC(C)(C)C(=O)O)n3)nc2CN2CC(F)(F)C[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5800104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSKATRWUJUSISW-LRDDRELGSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
719.7
MW (Da)
6.44
ALogP
9
HBA
2
HBD
138.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.85
Kd 1 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 10.2 | 10.2 | 0.1 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 0.063 | nM | 10.2 | ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 14.0 | nM | 7.85 | RORgammat (full-length human) Reporter Assay A: Cells used in this assay were tr... | - |
Data from ChEMBL 36 via Core Engine