Compound Detail

CHEMBL4474636

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O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4474636
Phase	Preclinical
Structure Type	MOL
InChI Key	OSATXCGVOWUMIG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

493.6

MW (Da)

2.64

ALogP

HBA

HBD

108.1

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.3

IC50 1 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	9.3	9.3	0.5	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	8.1	8.1	8.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	7.62	7.62	24.0	1

Parameter	Value	Units	Species
AUC	-	-	Mus musculus
CL	18.0	mL.min-1.kg-1	Mus musculus
Cmax	-	-	Mus musculus
F	-	%	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-1 receptor-associated kinase 4	Ki	=	0.5	nM	9.3	Inhibition of human recombinant full length His6-tagged IRAK4 expressed in bacul...	31082230
Interleukin-1 receptor-associated kinase 4	IC50	=	8.0	nM	8.1	Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in ...	31082230
Interleukin-1 receptor-associated kinase 1	Ki	=	24.0	nM	7.62	Inhibition of human recombinant full length N-terminal His6-tagged IRAK1 (Argl94...	31082230

PubMed	DOI	Target Context	# Activities
31082230	10.1021/acs.jmedchem.9b00439	ADMET	8
31082230	10.1021/acs.jmedchem.9b00439	Interleukin-1 receptor-associated kinase 4	2
31082230	10.1021/acs.jmedchem.9b00439	Interleukin-1 receptor-associated kinase 1	1

Data from ChEMBL 36 via Core Engine