Compound Detail

CHEMBL3965262

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C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(C)cc3)nn21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3965262
Phase	Preclinical
Structure Type	MOL
InChI Key	BDFBZODVIHQKRH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.5

MW (Da)

3.49

ALogP

HBA

HBD

102.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.47	9.47	0.3	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.8	8.722	1.6	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.34	nM	9.47	Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL...	31381333
Tyrosine-protein kinase BTK	IC50	=	1.6	nM	8.8	Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ...	-
Tyrosine-protein kinase BTK	IC50	=	1.6	nM	8.8	Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ...	31381333
Tyrosine-protein kinase BTK	IC50	=	1.6	nM	8.8	Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas...	-
Tyrosine-protein kinase BTK	IC50	=	1.6	nM	8.8	Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas...	-
Tyrosine-protein kinase BTK	IC50	=	3.9	nM	8.41	Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat...	31381333

PubMed	DOI	Target Context	# Activities
31381333	10.1021/acs.jmedchem.9b00687	Tyrosine-protein kinase BTK	2
31381333	10.1021/acs.jmedchem.9b00687	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine