Compound Detail

CHEMBL4531013

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CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCCC(O)CC3)cc2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4531013
Phase	Preclinical
Structure Type	MOL
InChI Key	FDXWVIZPMOIZMW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.5

MW (Da)

3.05

ALogP

HBA

HBD

92.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.24

IC50 1 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	8.24	8.24	5.8	3
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-1 receptor-associated kinase 4	Ki	=	5.8	nM	8.24	Inhibition of human recombinant full length His6-tagged IRAK4 expressed in bacul...	31082230
Interleukin-1 receptor-associated kinase 4	Ki	=	5.8	nM	8.24	Biological Assay: Kinase activities were assayed using the Transcreener-Fluorece...	-
Interleukin-1 receptor-associated kinase 4	Ki	=	5.8	nM	8.24	Biological Assay: Kinase activities were assayed using the Transcreener-Fluorece...	-
Interleukin-1 receptor-associated kinase 4	IC50	=	130.0	nM	6.89	Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in ...	31082230

PubMed	DOI	Target Context	# Activities
31082230	10.1021/acs.jmedchem.9b00439	Interleukin-1 receptor-associated kinase 4	2
31082230	10.1021/acs.jmedchem.9b00439	No relevant target	1

Data from ChEMBL 36 via Core Engine