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Compound Detail

CHEMBL4742825

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CC(C)(O)c1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742825
Phase Preclinical
Structure Type MOL
InChI Key BYXBXRURHOGHOG-MDZDMXLPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
3.47
ALogP
6
HBA
3
HBD
108.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O4S2
MW 447.58
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 6.85 6.85 142.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NACHT, LRR and PYD domains-containing protein 3 IC50 = 142.0 nM 6.85 Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta produ... 32980515

Literature References

PubMed DOI Target Context # Activities
32980515 10.1016/j.bmcl.2020.127571 NACHT, LRR and PYD domains-containing protein 3 1

Data from ChEMBL 36 via Core Engine