Compound Detail

CHEMBL1203936

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COc1cc2ncnc(Nc3cc(F)cc(C(F)(F)F)c3)c2cc1OC.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1203936
Phase	Preclinical
Structure Type	MOL
InChI Key	AEWJTGHUFCBOAK-UHFFFAOYSA-N
Parent Compound	CHEMBL223116
Active Moiety	CHEMBL223116

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.3

MW (Da)

4.55

ALogP

HBA

HBD

56.3

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	7.72	7.07	19.1	3
MCF7 CHEMBL387	IC50	5.33	5.33	4717.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	19.1	nM	7.72	Inhibition of human EGFR tyrosine kinase phosphorylation expressed in mouse BaF3...	16279804
Epidermal growth factor receptor	IC50	=	20.0	nM	7.7	Displacement of [125I]4-(3-iodoanilino)-6,7-dimethoxyquinazoline from EGFR tyros...	16279804
Epidermal growth factor receptor	IC50	=	1634.0	nM	5.79	Inhibition of DNA synthesis in EGF-dependent human MCF10A cells assessed as [3H]...	16279804
MCF7	IC50	=	4717.0	nM	5.33	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