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Compound Detail

CHEMBL4751187

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Cc1c2c(c(NC(=O)NS(=O)(=O)/C=C/c3nccs3)c3c1CCC3)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751187
Phase Preclinical
Structure Type MOL
InChI Key BEDBUYKJXPHKDN-DHZHZOJOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
3.55
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N3O3S2
MW 403.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 6.53 6.53 294.0 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 = 294.0 nM 6.53 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