Compound Detail

CHEMBL4277319

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C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCN(CC)CC4)cc3C)ncc2F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4277319
Phase	Preclinical
Structure Type	MOL
InChI Key	BGKYZDJEYJHECI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

533.6

MW (Da)

4.94

ALogP

HBA

HBD

94.7

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	7.05	7.05	90.0	1
Ramos CHEMBL614629	IC50	4.73	4.73	18460.0	1
NAMALVA CHEMBL614049	IC50	4.58	4.58	26630.0	1
Raji CHEMBL614628	IC50	4.58	4.58	26020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	90.0	nM	7.05	Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed ...	29146136
Ramos	IC50	=	18460.0	nM	4.73	Antiproliferative activity against human Ramos cells after 72 hrs by CCK-8 assay	29146136
Raji	IC50	=	26020.0	nM	4.58	Antiproliferative activity against human Raji cells after 72 hrs by CCK-8 assay	29146136
NAMALVA	IC50	=	26630.0	nM	4.58	Antiproliferative activity against human NAMALWA cells after 72 hrs by CCK-8 ass...	29146136

PubMed	DOI	Target Context	# Activities
29146136	10.1016/j.ejmech.2017.10.080	Tyrosine-protein kinase BTK	1
29146136	10.1016/j.ejmech.2017.10.080	Tyrosine-protein kinase JAK3	1
29146136	10.1016/j.ejmech.2017.10.080	Ramos	1
29146136	10.1016/j.ejmech.2017.10.080	Raji	1
29146136	10.1016/j.ejmech.2017.10.080	NAMALVA	1

Data from ChEMBL 36 via Core Engine