Compound Detail

CHEMBL4641586

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C=CS(=O)(=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	CHEMBL4641586
Phase	Preclinical
Structure Type	MOL
InChI Key	QFVONLVPWAQSQW-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.5

MW (Da)

1.92

ALogP

HBA

HBD

108.3

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.92	8.7243	1.2	7

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	1.2	nM	8.92	Inhibition of recombinant human BTK using fluoresceinated peptide as substrate a...	30893553
Tyrosine-protein kinase BTK	IC50	=	1.2	nM	8.92	Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r...	-
Tyrosine-protein kinase BTK	IC50	=	1.2	nM	8.92	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	1.2	nM	8.92	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	1.2	nM	8.92	Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom...	-
Tyrosine-protein kinase BTK	IC50	=	1.2	nM	8.92	Biological Assay: To V-bottom 384-well plates were added test compounds, human r...	-
Tyrosine-protein kinase BTK	IC50	=	28.0	nM	7.55	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
30893553	10.1021/acs.jmedchem.9b00167	ADMET	1

Data from ChEMBL 36 via Core Engine