Compound Detail
CHEMBL5943035
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CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCC2)c(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL5943035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUPHWUGMQPOEPF-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
601.6
MW (Da)
6.24
ALogP
8
HBA
2
HBD
135.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Kd 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.48 | 7.665 | 3.3 | 2 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.0 | 7.385 | 10.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 3.3 | nM | 8.48 | ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 10.0 | nM | 8.0 | RORgammat (full-length human) Reporter Assay A: Cells used in this assay were tr... | - |
| Nuclear receptor ROR-gamma | Kd | = | 140.0 | nM | 6.85 | ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 170.0 | nM | 6.77 | RORgammat (full-length human) Reporter Assay A: Cells used in this assay were tr... | - |
Data from ChEMBL 36 via Core Engine