Compound Detail

CHEMBL4245876

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Cc1c(-c2ccc(C(N)=O)c3[nH]ccc23)cccc1-n1cnc2ccccc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4245876
Phase	Preclinical
Structure Type	MOL
InChI Key	XPZSMQBTPPDJPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

3.94

ALogP

HBA

HBD

93.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	6.26	6.26	550.0	7

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	550.0	nM	6.26	Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain ex...	30097367
Tyrosine-protein kinase BTK	IC50	=	550.0	nM	6.26	Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r...	-
Tyrosine-protein kinase BTK	IC50	=	550.0	nM	6.26	Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) : The in-house BT...	-
Tyrosine-protein kinase BTK	IC50	=	550.0	nM	6.26	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	550.0	nM	6.26	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	550.0	nM	6.26	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	550.0	nM	6.26	Biological Assay: To V-bottom 384-well plates were added test compounds, human r...	-

PubMed	DOI	Target Context	# Activities
30097367	10.1016/j.bmcl.2018.07.041	Tyrosine-protein kinase BTK	2

Data from ChEMBL 36 via Core Engine