Compound Detail
CHEMBL5817451
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CC(C)Cc1nc(-c2nnc(CC(C)(C)OC=O)o2)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL5817451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGWXZQDOFXRZJR-LBPRGKRZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
629.5
MW (Da)
6.09
ALogP
9
HBA
1
HBD
124.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.05
Kd 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.7 | 8.7 | 2.0 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 2.0 | nM | 8.7 | ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 9.0 | nM | 8.05 | RORgammat (full-length human) Reporter Assay A: Cells used in this assay were tr... | - |
Data from ChEMBL 36 via Core Engine