Compound Detail
CHEMBL5975647
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CC(C)(Cc1nnc(-c2nc(CN3CCC[C@@H](F)C3)c(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c3Cl)s2)o1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5975647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRNGTMSPMROUPG-LLVKDONJSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
679.4
MW (Da)
7.07
ALogP
8
HBA
2
HBD
112.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.03
Kd 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma CHEMBL1741186 | Kd | 8.8 | 8.8 | 1.6 | 1 |
| Nuclear receptor ROR-gamma CHEMBL1741186 | IC50 | 7.03 | 6.975 | 93.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear receptor ROR-gamma | Kd | = | 1.6 | nM | 8.8 | ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 93.0 | nM | 7.03 | Human Th17 Assay: The human Th17 assay tests the effect of RORγt modulatory comp... | - |
| Nuclear receptor ROR-gamma | IC50 | = | 120.0 | nM | 6.92 | RORgammat (full-length human) Reporter Assay A: Cells used in this assay were tr... | - |
Data from ChEMBL 36 via Core Engine