Compound Detail

CHEMBL4515682

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O=C(Nc1cc2oc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4515682
Phase	Preclinical
Structure Type	MOL
InChI Key	PFCFMZHQWUDEEB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.5

MW (Da)

2.17

ALogP

HBA

HBD

121.3

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.92

IC50 1 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	8.92	8.92	1.2	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	7.22	7.22	60.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.47	6.47	340.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-1 receptor-associated kinase 4	Ki	=	1.2	nM	8.92	Inhibition of human recombinant full length His6-tagged IRAK4 expressed in bacul...	31082230
Interleukin-1 receptor-associated kinase 4	IC50	=	60.0	nM	7.22	Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in ...	31082230
Interleukin-1 receptor-associated kinase 1	Ki	=	340.0	nM	6.47	Inhibition of human recombinant full length N-terminal His6-tagged IRAK1 (Argl94...	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	Interleukin-1 receptor-associated kinase 1	1

Data from ChEMBL 36 via Core Engine