Compound Detail

CHEMBL3813728

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Fc1cccc(COc2ccc(Nc3ncnc4ccc(NC(=S)NCCN5CCOCC5)cc34)cc2Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3813728
Phase	Preclinical
Structure Type	MOL
InChI Key	YDGSENSUZKXRDO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

567.1

MW (Da)

5.36

ALogP

HBA

HBD

83.6

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.65	7.2333	2.3	3
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.48	7.48	33.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	2.26	nM	8.65	Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence ba...	27288180
Receptor tyrosine-protein kinase erbB-2	IC50	=	33.1	nM	7.48	Inhibition of His-tagged human recombinant Her2 (676 to 1255 residues) expressed...	27288180
Epidermal growth factor receptor	IC50	=	267.0	nM	6.57	Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse BaF/3 cells ...	27288180
Epidermal growth factor receptor	IC50	=	332.0	nM	6.48	Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells ass...	27288180

PubMed	DOI	Target Context	# Activities
27288180	10.1016/j.bmc.2016.05.063	Epidermal growth factor receptor	3
27288180	10.1016/j.bmc.2016.05.063	Receptor tyrosine-protein kinase erbB-2	1

Data from ChEMBL 36 via Core Engine