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Compound Detail

CHEMBL4780624

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CCOC(=O)[C@@H](Cc1ncccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780624
Phase Preclinical
Structure Type MOL
InChI Key DGKQGJVFBMUMLC-GOSISDBHSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
2.75
ALogP
5
HBA
2
HBD
93.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N4O3
MW 394.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.75

Activity Summary

IC50 11 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 7.48 7.24 33.0 6
Unchecked
CHEMBL612545
 IC50 7.44 5.864 36.0 5

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 = 33.0 nM 7.48 Inhibition of NLRP3 in human THP-1 cells assessed as reduction in nigercin-induc... 32956781
NACHT, LRR and PYD domains-containing protein 3 IC50 = 33.0 nM 7.48 Inhibition of NLRP3 inflammasome activation in LPS-induced human THP-1 cells exp... 37874905
NACHT, LRR and PYD domains-containing protein 3 IC50 = 36.0 nM 7.44 Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-in... 32956781
NACHT, LRR and PYD domains-containing protein 3 IC50 = 36.0 nM 7.44 Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells as... 37874905
Unchecked IC50 = 36.0 nM 7.44 Inhibition of NLRP3 in LPS induced PBMC (unknown origin) assessed as reduction i... 37879043
NACHT, LRR and PYD domains-containing protein 3 IC50 = 160.0 nM 6.8 Inhibition of NLRP3 in human whole blood assessed as inhibition of LPS and ATP-i... 32956781
NACHT, LRR and PYD domains-containing protein 3 IC50 = 160.0 nM 6.8 Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inh... 37874905
Unchecked IC50 = 2700.0 nM 5.57 Inhibition of TNFalpha production in human PBMC 32956781
Unchecked IC50 = 2700.0 nM 5.57 Inhibition of LPS-induced TNFalpha secretion in human PBMC cells incubated for 4... 37874905
Unchecked IC50 = 4300.0 nM 5.37 Inhibition of IL-6 production in human PBMC 32956781
Unchecked IC50 = 4300.0 nM 5.37 Inhibition of LPS-induced IL-6 secretion in human PBMC cells incubated for 4 hrs... 37874905

Literature References

PubMed DOI Target Context # Activities
32956781 10.1016/j.bmcl.2020.127560 NACHT, LRR and PYD domains-containing protein 3 5
37874905 10.1021/acs.jmedchem.3c01398 NACHT, LRR and PYD domains-containing protein 3 4
32956781 10.1016/j.bmcl.2020.127560 ADMET 3
32956781 10.1016/j.bmcl.2020.127560 Unchecked 2
37874905 10.1021/acs.jmedchem.3c01398 Unchecked 2
37874905 10.1021/acs.jmedchem.3c01398 ADMET 1
37879043 10.1021/acs.jmedchem.3c01370 Unchecked 1

Data from ChEMBL 36 via Core Engine