Compound Detail

CHEMBL5278657

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CCOC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc1-c1cn(C)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5278657
Phase	Preclinical
Structure Type	MOL
InChI Key	LOYONFSMCYGINB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.6

MW (Da)

4.32

ALogP

HBA

HBD

84.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 9.17

EC50 2 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.17	8.4067	0.7	3
BaF3 CHEMBL614524	EC50	5.72	5.72	1884.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.68	nM	9.17	Inhibition of EGFR L858R mutant (unknown origin) using TK-substrate preincubated...	37197473
Epidermal growth factor receptor	IC50	=	5.2	nM	8.28	Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated wi...	37197473
Epidermal growth factor receptor	IC50	=	17.0	nM	7.77	Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preinc...	37197473
BaF3	EC50	=	1895.0	nM	5.72	Cytotoxicity against mouse BaF3 cells expressing EGFR L858R mutant assessed as r...	37197473
BaF3	EC50	=	1884.0	nM	5.72	Cytotoxicity against mouse BaF3 cells expressing EGFR L858R/C797S mutant assesse...	37197473

PubMed	DOI	Target Context	# Activities
37197473	10.1021/acsmedchemlett.2c00514	Epidermal growth factor receptor	3
37197473	10.1021/acsmedchemlett.2c00514	BaF3	2

Data from ChEMBL 36 via Core Engine