Compound Detail

CHEMBL3948065

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C=CC(=O)Nc1ccc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3948065
Phase	Preclinical
Structure Type	MOL
InChI Key	DYEJNTSLXASZEI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

437.5

MW (Da)

4.50

ALogP

HBA

HBD

114.5

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	9.49	9.302	0.3	5
Epidermal growth factor receptor CHEMBL203	IC50	8.66	8.66	2.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	0.32	nM	9.49	Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ...	-
Tyrosine-protein kinase BTK	IC50	=	0.32	nM	9.49	Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ...	31381333
Tyrosine-protein kinase BTK	IC50	=	0.32	nM	9.49	Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas...	-
Tyrosine-protein kinase BTK	IC50	=	0.32	nM	9.49	Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas...	-
Epidermal growth factor receptor	IC50	=	2.2	nM	8.66	Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL...	31381333
Tyrosine-protein kinase BTK	IC50	=	2.8	nM	8.55	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
31381333	10.1021/acs.jmedchem.9b00687	Unchecked	1

Data from ChEMBL 36 via Core Engine