Compound Detail

CHEMBL5282956

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C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3cc(OC)c(C)c(OC)c3)nn21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5282956
Phase	Preclinical
Structure Type	MOL
InChI Key	ZEIZIRVZVXALHM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.5

MW (Da)

3.50

ALogP

HBA

HBD

120.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 9.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	9.48	8.57	0.3	2
Rec1 CHEMBL4483266	IC50	7.94	7.94	11.6	1
Tyrosine-protein kinase Tec CHEMBL4246	IC50	7.89	7.89	13.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.75	7.75	18.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	0.33	nM	9.48	Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ...	36912866
Rec1	IC50	=	11.6	nM	7.94	Antiproliferative activity against human REC1 cells assessed as reduction in cel...	36912866
Tyrosine-protein kinase Tec	IC50	=	13.0	nM	7.89	Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate ...	36912866
Epidermal growth factor receptor	IC50	=	18.0	nM	7.75	Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate...	36912866
Tyrosine-protein kinase BTK	IC50	=	21.9	nM	7.66	Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubat...	36912866

PubMed	DOI	Target Context	# Activities
36912866	10.1021/acs.jmedchem.2c01938	Tyrosine-protein kinase BTK	2
36912866	10.1021/acs.jmedchem.2c01938	Epidermal growth factor receptor	1
36912866	10.1021/acs.jmedchem.2c01938	Tyrosine-protein kinase Tec	1
36912866	10.1021/acs.jmedchem.2c01938	Rec1	1

Data from ChEMBL 36 via Core Engine