Compound Detail

CHEMBL4079243

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COC[C@@H]1CC(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4079243
Phase	Preclinical
Structure Type	MOL
InChI Key	XVWKFNYNNZFHOB-SMDDNHRTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.4

MW (Da)

0.87

ALogP

HBA

HBD

112.8

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	7.92	7.622	12.0	5

Parameter	Value	Units	Species
CL	8.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-1 receptor-associated kinase 4	IC50	=	12.1	nM	7.92	Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20...	28498658
Interleukin-1 receptor-associated kinase 4	IC50	=	12.0	nM	7.92	IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	12.0	nM	7.92	Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	12.0	nM	7.92	IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	373.0	nM	6.43	Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF a...	28498658

PubMed	DOI	Target Context	# Activities
28498658	10.1021/acs.jmedchem.7b00231	Interleukin-1 receptor-associated kinase 4	2
28498658	10.1021/acs.jmedchem.7b00231	MDCKII-LE	1
28498658	10.1021/acs.jmedchem.7b00231	Liver	1

Data from ChEMBL 36 via Core Engine