Compound Detail

CHEMBL5285308

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COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3ccccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5285308
Phase	Preclinical
Structure Type	MOL
InChI Key	NCVRLWMPFFMARQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

428.5

MW (Da)

4.14

ALogP

HBA

HBD

58.5

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 8.27

EC50 2 meas. best 5.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.27	7.5467	5.4	3
BaF3 CHEMBL614524	EC50	5.69	5.565	2059.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	5.4	nM	8.27	Inhibition of EGFR L858R mutant (unknown origin) using TK-substrate preincubated...	37197473
Epidermal growth factor receptor	IC50	=	34.0	nM	7.47	Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated wi...	37197473
Epidermal growth factor receptor	IC50	=	125.0	nM	6.9	Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preinc...	37197473
BaF3	EC50	=	2059.0	nM	5.69	Cytotoxicity against mouse BaF3 cells expressing EGFR L858R/C797S mutant assesse...	37197473
BaF3	EC50	=	3634.0	nM	5.44	Cytotoxicity against mouse BaF3 cells expressing EGFR L858R mutant assessed as r...	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