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Compound Detail

CHEMBL4645288

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C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3cnc(CC(C)(C)C(=O)O)s3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645288
Phase Preclinical
Structure Type MOL
InChI Key FQNXGRKEBPOPHJ-LBPRGKRZSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

656.6
MW (Da)
7.47
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26Cl2F3N3O4S3
MW 656.60
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.73

Activity Summary

IC50 4 meas. best 7.96
Kd 3 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 9.34 9.32 0.5 2
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 7.96 7.2033 11.0 3
Nuclear receptor ROR-beta
CHEMBL3091268
 IC50 6.83 6.83 148.0 1
Nuclear receptor ROR-beta
CHEMBL3091268
 Kd 6.32 6.32 474.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma Kd = 0.46 nM 9.34 ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... -
Nuclear receptor ROR-gamma Kd = 0.5 nM 9.3 Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... 32334912
Nuclear receptor ROR-gamma IC50 = 11.0 nM 7.96 Binding affinity to recombinant human RORgammat transfected in human HEK293T cel... 32334912
Nuclear receptor ROR-gamma IC50 = 11.0 nM 7.96 RORgammat (full-length human) Reporter Assay A: Cells used in this assay were tr... -
Nuclear receptor ROR-beta IC50 = 148.0 nM 6.83 Binding affinity to recombinant human RORbeta transfected in human HEK293T cells... 32334912
Nuclear receptor ROR-beta Kd = 474.0 nM 6.32 Binding affinity to RORbeta (unknown origin) assessed as dissociation constant b... 32334912
Nuclear receptor ROR-gamma IC50 = 2025.0 nM 5.69 Inverse agonist activity at RORgammat in human whole blood assessed as reduction... 32334912

Literature References

PubMed DOI Target Context # Activities
32334912 10.1016/j.bmcl.2020.127174 Nuclear receptor ROR-gamma 4
32334912 10.1016/j.bmcl.2020.127174 No relevant target 2
32334912 10.1016/j.bmcl.2020.127174 Nuclear receptor ROR-beta 2

Data from ChEMBL 36 via Core Engine