Compound Detail

CHEMBL3890068

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3890068
Phase	Preclinical
Structure Type	MOL
InChI Key	HDOYBSYHRJWGJH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.5

MW (Da)

3.20

ALogP

HBA

HBD

120.5

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.2	9.2	0.6	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	8.57	8.32	2.7	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.63	nM	9.2	Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL...	31381333
Tyrosine-protein kinase BTK	IC50	=	2.7	nM	8.57	Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ...	-
Tyrosine-protein kinase BTK	IC50	=	2.7	nM	8.57	Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ...	31381333
Tyrosine-protein kinase BTK	IC50	=	2.7	nM	8.57	Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas...	-
Tyrosine-protein kinase BTK	IC50	=	7.7	nM	8.11	Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas...	-
Tyrosine-protein kinase BTK	IC50	=	16.7	nM	7.78	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