Compound Detail

CHEMBL4081502

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CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCOC4)c23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4081502
Phase	Preclinical
Structure Type	MOL
InChI Key	NFLFLOILTJLHFS-KAOCOCSGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

2.75

ALogP

HBA

HBD

66.1

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	IC50	8.1	7.19	8.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Interleukin-1 receptor-associated kinase 4	IC50	=	8.0	nM	8.1	Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo...	29172502
Interleukin-1 receptor-associated kinase 4	IC50	=	34.0	nM	7.47	Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimu...	29172502
Interleukin-1 receptor-associated kinase 4	IC50	=	120.0	nM	6.92	Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo...	29172502
Interleukin-1 receptor-associated kinase 4	IC50	=	540.0	nM	6.27	Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimu...	29172502

PubMed	DOI	Target Context	# Activities
29172502	10.1021/acs.jmedchem.7b01290	Interleukin-1 receptor-associated kinase 4	4
29172502	10.1021/acs.jmedchem.7b01290	No relevant target	2
29172502	10.1021/acs.jmedchem.7b01290	ADMET	2

Data from ChEMBL 36 via Core Engine