Compound Detail

CHEMBL4064661

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CC(C)Oc1cc2c(OC[C@H]3CCC(=O)N3)nccc2cc1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4064661
Phase	Preclinical
Structure Type	MOL
InChI Key	YLJNGHKLWZPDSX-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

1.78

ALogP

HBA

HBD

103.5

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	6.08	6.08	840.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-1 receptor-associated kinase 4	IC50	=	840.0	nM	6.08	Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20...	28498658
Interleukin-1 receptor-associated kinase 4	IC50	=	840.0	nM	6.08	IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	840.0	nM	6.08	Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	840.0	nM	6.08	IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I...	-

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