Compound Detail

CHEMBL1204261

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CCOc1cc2ncnc(Nc3cccc(F)c3)c2cc1OCC.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1204261
Phase	Preclinical
Structure Type	MOL
InChI Key	IMPYSDSRLMUQAS-UHFFFAOYSA-N
Parent Compound	CHEMBL294126
Active Moiety	CHEMBL294126

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

4.31

ALogP

HBA

HBD

56.3

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.19	7.76	6.5	3
MCF7 CHEMBL387	IC50	5.72	5.72	1923.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	6.5	nM	8.19	Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3...	16279804
Epidermal growth factor receptor	IC50	=	8.17	nM	8.09	Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyros...	16279804
Epidermal growth factor receptor	IC50	=	99.0	nM	7.0	Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]...	16279804
MCF7	IC50	=	1923.0	nM	5.72	Inhibition of DNA synthesis in EGF-independent human MCF7 cells assessed as 3H]t...	16279804

PubMed	DOI	Target Context	# Activities
16279804	10.1021/jm050607w	Epidermal growth factor receptor	4
16279804	10.1021/jm050607w	No relevant target	1
16279804	10.1021/jm050607w	MCF7	1

Data from ChEMBL 36 via Core Engine