Compound Detail

CHEMBL5567870

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C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)O)OC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5567870
Phase	Preclinical
Structure Type	MOL
InChI Key	NFWAITKLWZRIGK-DMXDCXNVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

1.68

ALogP

HBA

HBD

113.3

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 7.41

Kd 1 meas. best 7.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208	Kd	7.98	7.98	10.6	1
Cytochrome P450 2C19 CHEMBL3622	IC50	7.41	7.41	38.7	1
Cytochrome P450 3A4 CHEMBL340	IC50	7.2	7.155	63.2	2
NACHT, LRR and PYD domains-containing protein 3 CHEMBL3779755	IC50	7.11	7.11	77.2	1
Cytochrome P450 2D6 CHEMBL289	IC50	7.06	7.06	87.4	1
Cytochrome P450 1A2 CHEMBL3356	IC50	6.95	6.95	112.1	1
Cytochrome P450 2C9 CHEMBL3397	IC50	6.93	6.93	116.9	1

Parameter	Value	Units	Species
AUC	525.5	ng.hr.mL-1	Mus musculus
AUC	242.0	ng.hr.mL-1	Mus musculus
CL	19.0	mL.min-1.g-1	Homo sapiens
CL	18.1	mL.min-1.g-1	Rattus norvegicus
CL	18.8	mL.min-1.g-1	Mus musculus
CL	69.1	mL.min-1.kg-1	Mus musculus
Cmax	0.2788	ug.mL-1	Mus musculus
F	9.0	%	Mus musculus
T1/2	6.92	hr	Homo sapiens
T1/2	6.21	hr	Rattus norvegicus
T1/2	15.22	hr	Mus musculus
T1/2	3.032	hr	Homo sapiens
T1/2	3.193	hr	Rattus norvegicus
T1/2	3.07	hr	Mus musculus
T1/2	1.6	hr	Mus musculus
T1/2	1.98	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NACHT, LRR and PYD domains-containing protein 3	Kd	=	10.55	nM	7.98	Binding affinity to NLRP3 (unknown origin) expressed in HEK293T cells incubated ...	38751194
Cytochrome P450 2C19	IC50	=	38.7	nM	7.41	Inhibition of CYP2C19 (unknown origin) using S-mephenytoin as substrate preincub...	38751194
Cytochrome P450 3A4	IC50	=	63.2	nM	7.2	Inhibition of CYP3A4 (unknown origin) using testosterone as substrate preincubat...	38751194
NACHT, LRR and PYD domains-containing protein 3	IC50	=	77.2	nM	7.11	Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMD...	38751194
Cytochrome P450 3A4	IC50	=	77.0	nM	7.11	Inhibition of CYP3A4 (unknown origin) using midazolam as substrate preincubated ...	38751194
Cytochrome P450 2D6	IC50	=	87.4	nM	7.06	Inhibition of CYP2D6 (unknown origin) using dextromethorphan as substrate preinc...	38751194
Cytochrome P450 1A2	IC50	=	112.1	nM	6.95	Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate preincubated...	38751194
Cytochrome P450 2C9	IC50	=	116.9	nM	6.93	Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate preincubated...	38751194

PubMed	DOI	Target Context	# Activities
38751194	10.1021/acs.jmedchem.4c00504	NACHT, LRR and PYD domains-containing protein 3	28
38751194	10.1021/acs.jmedchem.4c00504	ADMET	18
38751194	10.1021/acs.jmedchem.4c00504	Mus musculus	8
38751194	10.1021/acs.jmedchem.4c00504	BMDM	2
38751194	10.1021/acs.jmedchem.4c00504	Voltage-gated inwardly rectifying potassium channel KCNH2	2
38751194	10.1021/acs.jmedchem.4c00504	Cytochrome P450 3A4	2
38751194	10.1021/acs.jmedchem.4c00504	Interferon-inducible protein AIM2	1
38751194	10.1021/acs.jmedchem.4c00504	NLR family CARD domain-containing protein 4	1
38751194	10.1021/acs.jmedchem.4c00504	Nlrp3/Pycard	1
38751194	10.1021/acs.jmedchem.4c00504	NLRP3-NEK7	1
38751194	10.1021/acs.jmedchem.4c00504	Cytochrome P450 1A2	1
38751194	10.1021/acs.jmedchem.4c00504	Cytochrome P450 2C9	1
38751194	10.1021/acs.jmedchem.4c00504	Cytochrome P450 2C19	1
38751194	10.1021/acs.jmedchem.4c00504	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine