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Compound Detail

CHEMBL5597392

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OCCN1CCC[C@@H](Nc2nnc(-c3ccc4occc4c3O)c3c2C2CCC3CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597392
Phase Preclinical
Structure Type MOL
InChI Key UNBDWXPYOJFIBC-OFLPRAFFSA-N
3
Targets
4
Activities
2
Assay Types
10
PK Parameters
17
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
4.22
ALogP
7
HBA
3
HBD
94.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N4O3
MW 434.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.39

Activity Summary

IC50 3 meas. best 8.54
Kd 1 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 8.54 8.54 2.9 1
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1
NACHT, LRR and PYD domains-containing protein 3
CHEMBL3779755
 IC50 7.82 7.82 15.3 1
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 Kd 7.76 7.76 17.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 9522.76 ng.hr.mL-1 Mus musculus
AUC 5944.78 ng.hr.mL-1 Mus musculus
Cmax 3.767 ug.mL-1 Mus musculus
Cmax 0.7456 ug.mL-1 Mus musculus
F 62.0 % Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 3.51 hr Mus musculus
T1/2 4.74 hr Mus musculus
Tmax 0.083 hr Mus musculus
Tmax 1.83 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 = 2.88 nM 8.54 Inhibition of NLRP3 inflammasome activation in LPS/nigericin stimulated human PB... 39169676
Unchecked IC50 = 3.0 nM 8.52 Inhibition of IL-1beta release in PMA-differentiated/ LPS and nigericin stimulat... 39169676
NACHT, LRR and PYD domains-containing protein 3 IC50 = 15.29 nM 7.82 Inhibition of NLRP3 inflammasome activation in LPS/nigericin stimulated mouse BM... 39169676
NACHT, LRR and PYD domains-containing protein 3 Kd = 17.5 nM 7.76 Binding affinity to human NLRP3 by SPR assay 39169676

Literature References

PubMed DOI Target Context # Activities
39169676 10.1021/acs.jmedchem.4c01341 NACHT, LRR and PYD domains-containing protein 3 23
39169676 10.1021/acs.jmedchem.4c01341 ADMET 15
39169676 10.1021/acs.jmedchem.4c01341 Mus musculus 6
39169676 10.1021/acs.jmedchem.4c01341 Unchecked 5
39169676 10.1021/acs.jmedchem.4c01341 THP-1 2
39169676 10.1021/acs.jmedchem.4c01341 LX-2 2
39169676 10.1021/acs.jmedchem.4c01341 Interferon-inducible protein AIM2 2
39169676 10.1021/acs.jmedchem.4c01341 NLR family CARD domain-containing protein 4 2
39169676 10.1021/acs.jmedchem.4c01341 Cytochrome P450 3A4 1
39169676 10.1021/acs.jmedchem.4c01341 Cytochrome P450 2D6 1
39169676 10.1021/acs.jmedchem.4c01341 Cytochrome P450 2C19 1
39169676 10.1021/acs.jmedchem.4c01341 Cytochrome P450 2C9 1
39169676 10.1021/acs.jmedchem.4c01341 Cytochrome P450 1A2 1
39169676 10.1021/acs.jmedchem.4c01341 NRK-49F 1
39169676 10.1021/acs.jmedchem.4c01341 AML12 1
39169676 10.1021/acs.jmedchem.4c01341 HepG2 1
39169676 10.1021/acs.jmedchem.4c01341 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine