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Compound Detail

CHEMBL4876549

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COc1c(C)cc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876549
Phase Preclinical
Structure Type MOL
InChI Key YYZRCAGJCUZKIA-IZZDOVSWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
4.27
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.61
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 C20H23NO2
MW 309.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.36

Activity Summary

IC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NACHT, LRR and PYD domains-containing protein 3
CHEMBL3779755
 IC50 4.59 4.59 25900.0 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 = 25900.0 nM 4.59 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