Compound Detail

CHEMBL4649352

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C#CC(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4649352
Phase	Preclinical
Structure Type	MOL
InChI Key	KOPOYDUMMWHQPD-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.4

MW (Da)

1.60

ALogP

HBA

HBD

91.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.85	8.6686	1.4	7

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	1.4	nM	8.85	Inhibition of recombinant human BTK using fluoresceinated peptide as substrate a...	30893553
Tyrosine-protein kinase BTK	IC50	=	1.4	nM	8.85	Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r...	-
Tyrosine-protein kinase BTK	IC50	=	1.4	nM	8.85	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	1.4	nM	8.85	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	1.4	nM	8.85	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	1.4	nM	8.85	Biological Assay: To V-bottom 384-well plates were added test compounds, human r...	-
Tyrosine-protein kinase BTK	IC50	=	26.0	nM	7.58	Inhibition of BTK in human Ramos B cells assessed as reduction in BCR-stimulated...	30893553

PubMed	DOI	Target Context	# Activities
30893553	10.1021/acs.jmedchem.9b00167	Tyrosine-protein kinase BTK	2

Data from ChEMBL 36 via Core Engine