Compound Detail

CHEMBL414220

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C=CCN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL414220
Phase	Preclinical
Structure Type	MOL
InChI Key	BFXGHOJOXUBCTO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.3

MW (Da)

4.20

ALogP

HBA

HBD

70.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-BR-3 CHEMBL613834	IC50	9.0	9.0	1.0	1
A-431 CHEMBL614069	IC50	7.48	7.48	33.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.15	7.15	71.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.07	7.07	85.0	1
SW-620 CHEMBL612262	IC50	6.54	6.54	289.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-BR-3	IC50	=	1.0	nM	9.0	Inhibition of cell growth of SKBr3 cell lines using cell-based assay	11495584
A-431	IC50	=	33.0	nM	7.48	Inhibition of human epidermoid carcinoma xenograft (A431) tumor growth	11495584
Epidermal growth factor receptor	IC50	=	71.0	nM	7.15	Inhibition of epidermal growth factor receptor using enzyme assay	11495584
Receptor tyrosine-protein kinase erbB-2	IC50	=	85.0	nM	7.07	Inhibition of human epidermal growth factor receptor (HER-2) using enzyme assay	11495584
SW-620	IC50	=	289.0	nM	6.54	Inhibition of cell growth of SW620 cell lines using cell-based assay	11495584

PubMed	DOI	Target Context	# Activities
11495584	10.1021/jm0005555	Epidermal growth factor receptor	1
11495584	10.1021/jm0005555	Receptor tyrosine-protein kinase erbB-2	1
11495584	10.1021/jm0005555	A-431	1
11495584	10.1021/jm0005555	SK-BR-3	1
11495584	10.1021/jm0005555	SW-620	1

Data from ChEMBL 36 via Core Engine