Compound Detail
CHEMBL5844360
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C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)OC=O)o3)nc2CC2CCC2)c2cnccc12)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5844360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YICMCJOEOKPQMT-HNNXBMFYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
623.7
MW (Da)
5.47
ALogP
10
HBA
1
HBD
137.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Kd 1 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.12 | 8.12 | 7.5 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 6.12 | 6.1 | 750.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 7.5 | nM | 8.12 | ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 750.0 | nM | 6.12 | Human Th17 Assay: The human Th17 assay tests the effect of RORγt modulatory comp... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 840.0 | nM | 6.08 | RORgammat (full-length human) Reporter Assay A: Cells used in this assay were tr... | - |
Data from ChEMBL 36 via Core Engine