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Compound Detail

CHEMBL5411280

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CCN(CC)C(=S)SCCC(=O)Nc1ccc(C(=O)/C=C/c2cc(C)c(O)c(C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411280
Phase Preclinical
Structure Type MOL
InChI Key BCEMMCWFZCFXPX-KPKJPENVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

470.7
MW (Da)
5.59
ALogP
5
HBA
2
HBD
69.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N2O3S2
MW 470.66
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NACHT, LRR and PYD domains-containing protein 3
CHEMBL3779755
 IC50 5.42 5.42 3800.0 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 = 3800.0 nM 5.42 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