Compound Detail

CHEMBL3883353

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COc1ccc(OC)c(Cn2cc3c(c2)-c2oncc2CC3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3883353
Phase	Preclinical
Structure Type	MOL
InChI Key	ASYPZPBZUPOZOB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

3.31

ALogP

HBA

HBD

49.4

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.82	4.7267	15150.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	15150.0	nM	4.82	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	27643641
NON-PROTEIN TARGET	IC50	=	16830.0	nM	4.77	Cytotoxicity against human M14 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	19160.0	nM	4.72	Cytotoxicity against human JR8 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	19630.0	nM	4.71	Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ...	27643641
NON-PROTEIN TARGET	IC50	=	19470.0	nM	4.71	Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr...	27643641
NON-PROTEIN TARGET	IC50	=	23650.0	nM	4.63	Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ...	27643641

PubMed	DOI	Target Context	# Activities
27643641	10.1016/j.ejmech.2016.09.013	NON-PROTEIN TARGET	10

Data from ChEMBL 36 via Core Engine