Compound Detail

CHEMBL3885349

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COc1ccc(Cn2cc3c(c2)-c2oncc2CC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3885349
Phase	Preclinical
Structure Type	MOL
InChI Key	JRGCIIGJAKZUSO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.3

MW (Da)

3.30

ALogP

HBA

HBD

40.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.1	4.9017	7890.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	7890.0	nM	5.1	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	27643641
NON-PROTEIN TARGET	IC50	=	9150.0	nM	5.04	Cytotoxicity against human JR8 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	12450.0	nM	4.91	Cytotoxicity against human M14 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	15210.0	nM	4.82	Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr...	27643641
NON-PROTEIN TARGET	IC50	=	15560.0	nM	4.81	Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ...	27643641
NON-PROTEIN TARGET	IC50	=	18630.0	nM	4.73	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