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Compound Detail

CHEMBL4863996

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CSc1ccc(C(=O)/C=C/c2cc(C)c(OCCCCC(=O)O)c(C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863996
Phase Preclinical
Structure Type MOL
InChI Key RLLAVYLLEFQNHS-KPKJPENVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
5.56
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O4S
MW 398.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NACHT, LRR and PYD domains-containing protein 3
CHEMBL3779755
 IC50 4.54 4.54 28900.0 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 = 28900.0 nM 4.54 Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhi... 33845232

Literature References

PubMed DOI Target Context # Activities
33845232 10.1016/j.ejmech.2021.113417 NACHT, LRR and PYD domains-containing protein 3 1

Data from ChEMBL 36 via Core Engine