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Compound Detail

CHEMBL3183703

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CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3183703
Phase Preclinical
Structure Type MOL
InChI Key HUUSXLKCTQDPGL-UHFFFAOYSA-N
4
Targets
41
Activities
2
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.99
ALogP
5
HBA
3
HBD
108.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C20H24N2O5S
MW 404.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.31

Activity Summary

IC50 38 meas. best 9.41
Kd 3 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NACHT, LRR and PYD domains-containing protein 3
CHEMBL3779755
 IC50 9.41 7.8806 0.4 17
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 Kd 9.27 8.1433 0.5 3
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 8.3 7.6974 5.0 19
Unchecked
CHEMBL612545
 IC50 8.1 8.1 8.0 1
THP-1
CHEMBL614245
 IC50 4.0 4.0 98830.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 46897.0 ng.hr.mL-1 Mus musculus
AUC 20667.0 ng.hr.mL-1 Mus musculus
CL 0.8 mL.min-1.kg-1 Mus musculus
Cmax 28999.48 nM Mus musculus
F 68.0 % Mus musculus
F 68.0 % Mus musculus
F 68.0 % Homo sapiens
F 77.0 % Mus musculus
F 85.21 % Mus musculus
F 68.0 % Mus musculus
MRT 3.07 hr Mus musculus
MRT 3.22 hr Mus musculus
T1/2 3.0 hr Mus musculus
T1/2 3.27 hr Mus musculus
T1/2 3.27 hr Homo sapiens
T1/2 1.32 hr Mus musculus
T1/2 3.97 hr Mus musculus
T1/2 1.32 hr Mus musculus
T1/2 3.27 hr Mus musculus
Tmax 0.25 hr Mus musculus

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 = 0.39 nM 9.41 Inhibition of NLRP3 inflammasome activation in LPS-primed mouse BMDM cells asses... 35403430
NACHT, LRR and PYD domains-containing protein 3 Kd = 0.532 nM 9.27 Binding affinity to NLRP3 (unknown origin) expressed in HEK293T cells incubated ... 38751194
NACHT, LRR and PYD domains-containing protein 3 IC50 = 5.0 nM 8.3 Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction ... 29338910
NACHT, LRR and PYD domains-containing protein 3 IC50 = 7.5 nM 8.12 Inhibition of canonical NLRP3 in human MDMs 37639823
NACHT, LRR and PYD domains-containing protein 3 IC50 = 7.5 nM 8.12 Inhibition of NLRP3 in mouse BMDMs 37573828
NACHT, LRR and PYD domains-containing protein 3 IC50 = 7.5 nM 8.12 Inhibition of NLRP3 inflammasome activation in mouse BMDM preincubated with LPS ... 38751194
NACHT, LRR and PYD domains-containing protein 3 IC50 = 7.5 nM 8.12 Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated mouse BMDM ... 33845232
NACHT, LRR and PYD domains-containing protein 3 IC50 = 7.5 nM 8.12 Inhibition of NLRP3 inflammasome activation in LPS-primed mouse bone marrow deri... 33360197
NACHT, LRR and PYD domains-containing protein 3 IC50 = 7.5 nM 8.12 Inhibition of NLRP3 in mouse BMDMs 33332136
NACHT, LRR and PYD domains-containing protein 3 IC50 = 7.5 nM 8.12 Inhibition of NLRP3 in LPS/ATP-treated mouse bone marrow derived macrophages ass... 31699536
NACHT, LRR and PYD domains-containing protein 3 IC50 = 7.5 nM 8.12 Inhibition of NLRP3 inflammasome activation in LPS-stimulated mouse BMDM assesse... 27994733
NACHT, LRR and PYD domains-containing protein 3 IC50 = 7.5 nM 8.12 Inhibition of NLRP3 in mouse BMDM cells preincubated for 30 mins followed by ATP... 26422006
NACHT, LRR and PYD domains-containing protein 3 IC50 = 7.8 nM 8.11 Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMD... 38751194
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8.0 nM 8.1 Inhibition of NLRP3 in human monocyte derived macrophages assessed as reduction ... 29338910
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8.0 nM 8.1 Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells asses... 32292543
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8.0 nM 8.1 Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta produ... 32980515
Unchecked IC50 = 8.0 nM 8.1 Inhibition of IL-1beta release in PMA-differentiated/ LPS and nigericin stimulat... 39169676
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8.1 nM 8.09 Inhibition of NLRP3 in human MDMs 37573828
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8.1 nM 8.09 Inhibition of noncanonical NLRP3 in human MDMs 37639823
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8.1 nM 8.09 Inhibition of NLRP3 in human monocyte-derived macrophages 33332136

Literature References

PubMed DOI Target Context # Activities
33360197 10.1016/j.bmc.2020.115954 Mus musculus 33
37695288 10.1021/acs.jmedchem.3c00894 Mus musculus 26
32980515 10.1016/j.bmcl.2020.127571 ADMET 12
- 10.6019/CHEMBL5303304 U2OS 6
35403430 10.1021/acs.jmedchem.2c00149 NACHT, LRR and PYD domains-containing protein 3 6
37639823 10.1016/j.ejmech.2023.115750 ADMET 4
37695288 10.1021/acs.jmedchem.3c00894 NACHT, LRR and PYD domains-containing protein 3 4
37874905 10.1021/acs.jmedchem.3c01398 NACHT, LRR and PYD domains-containing protein 3 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
38751194 10.1021/acs.jmedchem.4c00504 NACHT, LRR and PYD domains-containing protein 3 4
38417632 10.1016/j.bmcl.2024.129675 NACHT, LRR and PYD domains-containing protein 3 4
38029358 10.1021/acs.jmedchem.3c01511 Mus musculus 4
38686671 10.1021/acs.jmedchem.4c00357 NACHT, LRR and PYD domains-containing protein 3 4
33332136 10.1021/acs.jmedchem.0c01924 NACHT, LRR and PYD domains-containing protein 3 4
35436667 10.1016/j.ejmech.2022.114338 NACHT, LRR and PYD domains-containing protein 3 3
- 10.6019/CHEMBL5303304 Fibroblast 3
35403430 10.1021/acs.jmedchem.2c00149 J774.A1 3
27994733 10.1021/acsmedchemlett.6b00198 ADMET 3
36786612 10.1021/acs.jmedchem.2c01967 Peritoneal macrophage 3
37695288 10.1021/acs.jmedchem.3c00894 Unchecked 3

Data from ChEMBL 36 via Core Engine