Compound Detail

CHEMBL4782725

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CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OCCN1CCOCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4782725
Phase	Preclinical
Structure Type	MOL
InChI Key	OPKHZFMFWCMAPS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

551.6

MW (Da)

4.35

ALogP

HBA

HBD

114.9

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.27

EC50 3 meas. best 8.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	9.27	8.675	0.5	2
Unchecked CHEMBL612545	EC50	8.39	8.105	4.1	2
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	7.43	7.43	37.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	7.14	7.14	72.0	1
Blood CHEMBL613416	EC50	7.13	7.13	74.0	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	7.05	7.05	89.0	1
Tyrosine-protein kinase Tec CHEMBL4246	IC50	6.66	6.66	219.0	1
Tyrosine-protein kinase TXK CHEMBL4367	IC50	6.64	6.64	229.0	1

Parameter	Value	Units	Species
T1/2	2.817	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	0.54	nM	9.27	Inhibition of human recombinant full length N-terminal His6-tagged BTK expressed...	32527559
Unchecked	EC50	=	4.1	nM	8.39	Inhibition of goat anti-human IgM F(ab')-stimulated CD69 cell surface expression...	32527559
Tyrosine-protein kinase BTK	IC50	=	8.3	nM	8.08	Inhibition of His-tagged recombinant human His-tagged full length BTK expressed ...	32527559
Unchecked	EC50	=	15.0	nM	7.82	Inhibition of anti-human alphaIgM-stimulated MIP1beta production in human Ramos ...	32527559
Receptor tyrosine-protein kinase erbB-4	IC50	=	37.0	nM	7.43	Inhibition of recombinant human N-terminal GST-tagged ERBB4 catalytic domain (70...	32527559
Tyrosine-protein kinase Blk	IC50	=	72.0	nM	7.14	Inhibition of recombinant full length human His-tagged BLK cytoplasmic domain ex...	32527559
Blood	EC50	=	74.0	nM	7.13	Inhibition of mouse anti-human anti-IgD-stimulated CD69 cell surface expression ...	32527559
Cytoplasmic tyrosine-protein kinase BMX	IC50	=	89.0	nM	7.05	Inhibition of His-tagged recombinant full length human His-tagged BMX cytoplasmi...	32527559
Tyrosine-protein kinase Tec	IC50	=	219.0	nM	6.66	Inhibition of His-tagged recombinant human TEC expressed in baculovirus expressi...	32527559
Tyrosine-protein kinase TXK	IC50	=	229.0	nM	6.64	Inhibition of recombinant human N-terminal GST-tagged TXK (260 to 527 residues) ...	32527559

PubMed	DOI	Target Context	# Activities
32527559	10.1016/j.bmcl.2020.127261	Epidermal growth factor receptor	3
32527559	10.1016/j.bmcl.2020.127261	Unchecked	2
32527559	10.1016/j.bmcl.2020.127261	Tyrosine-protein kinase BTK	2
32527559	10.1016/j.bmcl.2020.127261	Blood	1
32527559	10.1016/j.bmcl.2020.127261	No relevant target	1
32527559	10.1016/j.bmcl.2020.127261	ADMET	1
32527559	10.1016/j.bmcl.2020.127261	Tyrosine-protein kinase Tec	1
32527559	10.1016/j.bmcl.2020.127261	Cytoplasmic tyrosine-protein kinase BMX	1
32527559	10.1016/j.bmcl.2020.127261	Tyrosine-protein kinase ITK/TSK	1
32527559	10.1016/j.bmcl.2020.127261	Tyrosine-protein kinase TXK	1
32527559	10.1016/j.bmcl.2020.127261	Receptor tyrosine-protein kinase erbB-2	1
32527559	10.1016/j.bmcl.2020.127261	Receptor tyrosine-protein kinase erbB-4	1
32527559	10.1016/j.bmcl.2020.127261	Tyrosine-protein kinase JAK3	1
32527559	10.1016/j.bmcl.2020.127261	Tyrosine-protein kinase Blk	1

Data from ChEMBL 36 via Core Engine