Compound Detail

CHEMBL5561914

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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(OCc1cncs1)OC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5561914
Phase	Preclinical
Structure Type	MOL
InChI Key	DQVDXXLRESFSRM-ZYRCWTSVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.6

MW (Da)

2.86

ALogP

HBA

HBD

88.9

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 7 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 2C9 CHEMBL3397	IC50	8.49	8.49	3.2	1
Cytochrome P450 3A4 CHEMBL340	IC50	8.4	8.355	4.0	2
Cytochrome P450 2C19 CHEMBL3622	IC50	8.29	8.29	5.1	1
Cytochrome P450 1A2 CHEMBL3356	IC50	7.94	7.94	11.5	1
Cytochrome P450 2D6 CHEMBL289	IC50	7.54	7.54	29.2	1
NACHT, LRR and PYD domains-containing protein 3 CHEMBL3779755	IC50	7.3	7.3	50.2	1

Parameter	Value	Units	Species
AUC	10.8	ng.hr.mL-1	Mus musculus
AUC	337.0	ng.hr.mL-1	Mus musculus
CL	564.0	mL.min-1.g-1	Homo sapiens
CL	442.0	mL.min-1.g-1	Rattus norvegicus
CL	650.0	mL.min-1.g-1	Mus musculus
CL	49.1	mL.min-1.kg-1	Mus musculus
Cmax	0.0114	ug.mL-1	Mus musculus
F	0.64	%	Mus musculus
T1/2	5.99	hr	Homo sapiens
T1/2	1.74	hr	Rattus norvegicus
T1/2	1.9	hr	Mus musculus
T1/2	0.07033	hr	Homo sapiens
T1/2	0.09267	hr	Rattus norvegicus
T1/2	0.05217	hr	Mus musculus
T1/2	1.36	hr	Mus musculus
T1/2	1.5	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 2C9	IC50	=	3.2	nM	8.49	Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate preincubated...	38751194
Cytochrome P450 3A4	IC50	=	4.0	nM	8.4	Inhibition of CYP3A4 (unknown origin) using midazolam as substrate preincubated ...	38751194
Cytochrome P450 3A4	IC50	=	4.9	nM	8.31	Inhibition of CYP3A4 (unknown origin) using testosterone as substrate preincubat...	38751194
Cytochrome P450 2C19	IC50	=	5.1	nM	8.29	Inhibition of CYP2C19 (unknown origin) using S-mephenytoin as substrate preincub...	38751194
Cytochrome P450 1A2	IC50	=	11.5	nM	7.94	Inhibition of CYP1A2 (unknown origin) using phenacetin as substrate preincubated...	38751194
Cytochrome P450 2D6	IC50	=	29.2	nM	7.54	Inhibition of CYP2D6 (unknown origin) using dextromethorphan as substrate preinc...	38751194
NACHT, LRR and PYD domains-containing protein 3	IC50	=	50.2	nM	7.3	Inhibition of NLRP3 inflammasome activation in LPS/ATP-induced C57BL/6 mouse BMD...	38751194

PubMed	DOI	Target Context	# Activities
38751194	10.1021/acs.jmedchem.4c00504	ADMET	16
38751194	10.1021/acs.jmedchem.4c00504	NACHT, LRR and PYD domains-containing protein 3	4
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	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