Compound Detail

CHEMBL4871192

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C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4871192
Phase	Preclinical
Structure Type	MOL
InChI Key	YGPHJRJCXOYFAN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.5

MW (Da)

3.56

ALogP

HBA

HBD

105.7

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 8.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.12	8.12	7.6	1
Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834	IC50	7.85	7.85	14.1	1
Ramos CHEMBL614629	IC50	7.56	7.56	27.4	1
Epidermal growth factor receptor CHEMBL203	IC50	7.51	7.51	30.8	1
MOLM-13 CHEMBL3706572	IC50	6.14	6.14	724.0	1
HEK-293T CHEMBL3706568	IC50	6.05	6.05	887.6	1
TMD8 CHEMBL4296503	IC50	5.99	5.99	1031.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	5.69	5.69	2033.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	7.6	nM	8.12	Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown...	34391034
Cytoplasmic tyrosine-protein kinase BMX	IC50	=	14.1	nM	7.85	Inhibition of N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) exp...	34391034
Ramos	IC50	=	27.4	nM	7.56	Antiproliferative activity against human Ramos cells assessed as reduction in ce...	34391034
Epidermal growth factor receptor	IC50	=	30.8	nM	7.51	Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown ori...	34391034
MOLM-13	IC50	=	724.0	nM	6.14	Antiproliferative activity against human MOLM-13 cells assessed as reduction in ...	34391034
HEK-293T	IC50	=	887.6	nM	6.05	Antiproliferative activity against human HEK293T cells assessed as reduction in ...	34391034
TMD8	IC50	=	1031.0	nM	5.99	Antiproliferative activity against human TMD8 cells assessed as reduction in cel...	34391034
Tyrosine-protein kinase ITK/TSK	IC50	=	2033.0	nM	5.69	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