Compound Detail

CHEMBL4075552

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COc1cc2c(OC[C@H]3NC(=O)[C@@H]4C[C@H]34)nccc2cc1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4075552
Phase	Preclinical
Structure Type	MOL
InChI Key	IBGVSCFSCZLCQV-DMDPSCGWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.3

MW (Da)

0.86

ALogP

HBA

HBD

103.5

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	8.32	8.044	4.8	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	=	4.8	nM	8.32	Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20...	28498658
Interleukin-1 receptor-associated kinase 4	IC50	=	4.8	nM	8.32	IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	4.8	nM	8.32	Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	4.8	nM	8.32	IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	115.0	nM	6.94	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