Compound Detail

CHEMBL3814211

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NC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3814211
Phase	Preclinical
Structure Type	MOL
InChI Key	HAQCJWCZBZBVHO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.7

MW (Da)

3.66

ALogP

HBA

HBD

92.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.07	7.3233	0.9	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.02	5.34	961.1	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.854	nM	9.07	Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence ba...	27288180
Epidermal growth factor receptor	IC50	=	315.0	nM	6.5	Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells ass...	27288180
Epidermal growth factor receptor	IC50	=	401.0	nM	6.4	Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells ...	27288180
NON-PROTEIN TARGET	IC50	=	961.1	nM	6.02	Antiproliferative activity against gefitinib-sensitive human PC9 cells assessed ...	27288180
NON-PROTEIN TARGET	IC50	=	21700.0	nM	4.66	Antiproliferative activity against gefitinib-resistant human PC9/GR4 cells expre...	27288180

PubMed	DOI	Target Context	# Activities
27288180	10.1016/j.bmc.2016.05.063	Epidermal growth factor receptor	7
27288180	10.1016/j.bmc.2016.05.063	NON-PROTEIN TARGET	2

Data from ChEMBL 36 via Core Engine