Compound Detail
CHEMBL5803232
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Cc1nnc(-c2nc(CC3CCCCC3)c(-c3ccc(S(=O)(=O)NC(C)(C)C)c4ccccc34)s2)o1
Basic Information
| ChEMBL ID | CHEMBL5803232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSHDMWFOTFFQOU-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
6.52
ALogP
7
HBA
1
HBD
98.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.43
Kd 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 7.92 | 7.92 | 12.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 12.0 | nM | 7.92 | ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 37.0 | nM | 7.43 | Human Th17 Assay: The human Th17 assay tests the effect of RORγt modulatory comp... | - |
Data from ChEMBL 36 via Core Engine