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Compound Detail

CHEMBL5404529

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CNC(=O)CNC(=O)c1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404529
Phase Preclinical
Structure Type MOL
InChI Key VFDUSKPBBCMWKS-RUDMXATFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.38
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O4
MW 366.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NACHT, LRR and PYD domains-containing protein 3
CHEMBL3779755
 IC50 5.52 5.52 3020.0 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 = 3020.0 nM 5.52 Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells assessed as r... 38283225

Literature References

PubMed DOI Target Context # Activities
38283225 10.1039/d3md00451a NACHT, LRR and PYD domains-containing protein 3 1

Data from ChEMBL 36 via Core Engine