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Compound Detail

CHEMBL4583133

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COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NO)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4583133
Phase Preclinical
Structure Type MOL
InChI Key KQRQPMUPYDOTCA-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

384.8
MW (Da)
1.99
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClN2O5S
MW 384.84
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.13

Activity Summary

IC50 6 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NACHT, LRR and PYD domains-containing protein 3
CHEMBL3779755
 IC50 5.08 5.072 8400.0 5
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 5.07 5.07 8450.0 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 = 8400.0 nM 5.08 Inhibition of NLRP3 in mouse J774A.1 cells infected with FLA-ST assessed as inhi... 33845232
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8450.0 nM 5.07 Inhibition of NLRP3 inflammasome activation in mouse J774A.1 cells assessed as r... 31699536
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8450.0 nM 5.07 Inhibition of NLRP3 (unknown origin) assessed as reduction of IL-1beta productio... 37879043
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8450.0 nM 5.07 Inhibition of NLRP3 inflammasome activation in mouse J774.A1 cells preincubated ... 38751194
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8450.0 nM 5.07 Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS/ATP stim... 37639823
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8450.0 nM 5.07 Inhibition of NLRP3 inflammasome in LPS/ATP-induced mouse J774.A1 assessed as de... 37573828

Literature References

PubMed DOI Target Context # Activities
31699536 10.1016/j.ejmech.2019.111822 NACHT, LRR and PYD domains-containing protein 3 1
33845232 10.1016/j.ejmech.2021.113417 NACHT, LRR and PYD domains-containing protein 3 1
37879043 10.1021/acs.jmedchem.3c01370 NACHT, LRR and PYD domains-containing protein 3 1
37879043 10.1021/acs.jmedchem.3c01370 No relevant target 1
38751194 10.1021/acs.jmedchem.4c00504 NACHT, LRR and PYD domains-containing protein 3 1
37639823 10.1016/j.ejmech.2023.115750 NACHT, LRR and PYD domains-containing protein 3 1
37573828 10.1016/j.ejmech.2023.115718 NACHT, LRR and PYD domains-containing protein 3 1

Data from ChEMBL 36 via Core Engine