Compound Detail

CHEMBL4869409

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C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5F)cc4)[nH]c23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4869409
Phase	Preclinical
Structure Type	MOL
InChI Key	VOUOPUKEZYZDGH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.5

MW (Da)

3.70

ALogP

HBA

HBD

105.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.82	8.82	1.5	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	7.84	7.84	14.4	1
Epidermal growth factor receptor CHEMBL203	IC50	7.79	7.79	16.3	1
Ramos CHEMBL614629	IC50	7.63	7.63	23.4	1
TMD8 CHEMBL4296503	IC50	6.22	6.22	608.0	1
HEK-293T CHEMBL3706568	IC50	6.21	6.21	620.7	1
MOLM-13 CHEMBL3706572	IC50	6.15	6.15	711.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	5.05	5.05	8940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	1.5	nM	8.82	Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown...	34391034
Cytoplasmic tyrosine-protein kinase BMX	IC50	=	14.4	nM	7.84	Inhibition of N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) exp...	34391034
Epidermal growth factor receptor	IC50	=	16.3	nM	7.79	Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown ori...	34391034
Ramos	IC50	=	23.4	nM	7.63	Antiproliferative activity against human Ramos cells assessed as reduction in ce...	34391034
TMD8	IC50	=	608.0	nM	6.22	Antiproliferative activity against human TMD8 cells assessed as reduction in cel...	34391034
HEK-293T	IC50	=	620.7	nM	6.21	Antiproliferative activity against human HEK293T cells assessed as reduction in ...	34391034
MOLM-13	IC50	=	711.0	nM	6.15	Antiproliferative activity against human MOLM-13 cells assessed as reduction in ...	34391034
Tyrosine-protein kinase ITK/TSK	IC50	=	8940.0	nM	5.05	Inhibition of N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) exp...	34391034

PubMed	DOI	Target Context	# Activities
34391034	10.1016/j.ejmech.2021.113724	Unchecked	3
34391034	10.1016/j.ejmech.2021.113724	Tyrosine-protein kinase BTK	1
34391034	10.1016/j.ejmech.2021.113724	Epidermal growth factor receptor	1
34391034	10.1016/j.ejmech.2021.113724	Cytoplasmic tyrosine-protein kinase BMX	1
34391034	10.1016/j.ejmech.2021.113724	Tyrosine-protein kinase ITK/TSK	1
34391034	10.1016/j.ejmech.2021.113724	TMD8	1
34391034	10.1016/j.ejmech.2021.113724	Ramos	1
34391034	10.1016/j.ejmech.2021.113724	MOLM-13	1
34391034	10.1016/j.ejmech.2021.113724	HEK-293T	1

Data from ChEMBL 36 via Core Engine