Compound Detail

CHEMBL4576801

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C/C=C/C(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4576801
Phase	Preclinical
Structure Type	MOL
InChI Key	MAEVSXHQLPMRFL-SNAWJCMRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

521.6

MW (Da)

4.86

ALogP

HBA

HBD

110.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	7.38	7.0129	42.0	7

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	42.0	nM	7.38	Biochemical Enzyme Assay: The inhibitory activity of the present compounds again...	-
Tyrosine-protein kinase BTK	IC50	=	42.0	nM	7.38	Inhibition of Btk Enzymatic Activity: The inhibitory activity of the present com...	-
Tyrosine-protein kinase BTK	IC50	=	42.0	nM	7.38	Enzymatic Activity Assay: The inhibitory activity of the present compounds again...	-
Tyrosine-protein kinase BTK	IC50	=	42.0	nM	7.38	Inhibition of Btk Enzymatic Activity Assay: The inhibitory activity of the prese...	-
Tyrosine-protein kinase BTK	IC50	=	104.0	nM	6.98	Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMN...	32083858
Tyrosine-protein kinase BTK	IC50	=	263.0	nM	6.58	Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhi...	32083858
Tyrosine-protein kinase BTK	IC50	=	983.0	nM	6.01	Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimula...	32083858

PubMed	DOI	Target Context	# Activities
32083858	10.1021/acs.jmedchem.9b01916	Tyrosine-protein kinase BTK	3
32083858	10.1021/acs.jmedchem.9b01916	No relevant target	1

Data from ChEMBL 36 via Core Engine