Compound Detail

CHEMBL3884742

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COc1ccc(Cn2cc3c(c2)-c2oncc2CC3)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3884742
Phase	Preclinical
Structure Type	MOL
InChI Key	AQQPAZYXDDZERI-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 8 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.29	6.0975	510.0	8

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	510.0	nM	6.29	Cytotoxicity against human MP8 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	640.0	nM	6.19	Cytotoxicity against human STO cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	790.0	nM	6.1	Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	850.0	nM	6.07	Cytotoxicity against human JR8 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	880.0	nM	6.06	Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ...	27643641
NON-PROTEIN TARGET	IC50	=	870.0	nM	6.06	Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr...	27643641
NON-PROTEIN TARGET	IC50	=	960.0	nM	6.02	Cytotoxicity against human M14 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	1030.0	nM	5.99	Cytotoxicity against human MCF7 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