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Compound Detail

CHEMBL4642631

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CC[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(CC(C)(C)C(=O)O)o3)nc2CC2CCCCC2)c(C(F)F)c1F)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642631
Phase Preclinical
Structure Type MOL
InChI Key ZHSFCHXKHOJYIG-SFHVURJKSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

682.7
MW (Da)
7.33
ALogP
8
HBA
2
HBD
135.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32F6N4O5S2
MW 682.71
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.87

Activity Summary

IC50 5 meas. best 8.44
Kd 3 meas. best 10.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 Kd 10.6 10.56 0.0 2
Nuclear receptor ROR-gamma
CHEMBL1741186
 IC50 8.44 7.84 3.6 3
Nuclear receptor ROR-beta
CHEMBL3091268
 IC50 6.02 6.02 951.0 1
Nuclear receptor ROR-gamma
CHEMBL1293231
 IC50 5.81 5.81 1539.0 1
Nuclear receptor ROR-beta
CHEMBL3091268
 Kd 5.28 5.28 5259.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma Kd = 0.025 nM 10.6 ThermoFluor Assay: For the RORγt construct used in the ThermoFluor assay, number... -
Nuclear receptor ROR-gamma Kd = 0.03 nM 10.52 Binding affinity to RORgammat (unknown origin) assessed as dissociation constant... 32334912
Nuclear receptor ROR-gamma IC50 = 3.6 nM 8.44 Binding affinity to recombinant human RORgammat transfected in human HEK293T cel... 32334912
Nuclear receptor ROR-gamma IC50 = 3.6 nM 8.44 RORgammat (full-length human) Reporter Assay A: Cells used in this assay were tr... -
Nuclear receptor ROR-gamma IC50 = 230.0 nM 6.64 Inverse agonist activity at RORgammat in human whole blood assessed as reduction... 32334912
Nuclear receptor ROR-beta IC50 = 951.0 nM 6.02 Binding affinity to recombinant human RORbeta transfected in human HEK293T cells... 32334912
Nuclear receptor ROR-gamma IC50 = 1539.0 nM 5.81 Inverse agonist activity at RORgammat in mouse whole blood assessed as reduction... 32334912
Nuclear receptor ROR-beta Kd = 5259.0 nM 5.28 Binding affinity to RORbeta (unknown origin) assessed as dissociation constant b... 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