Compound Detail

CHEMBL3884340

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c1ccc(-n2cc3c(c2)-c2oncc2CC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3884340
Phase	Preclinical
Structure Type	MOL
InChI Key	KWPUKDXUSXSKRK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

236.3

MW (Da)

3.23

ALogP

HBA

HBD

31.0

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 4.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.6	4.26	25330.0	8

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	25330.0	nM	4.6	Cytotoxicity against human MP8 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	29470.0	nM	4.53	Cytotoxicity against human STO cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	59550.0	nM	4.22	Cytotoxicity against human JR8 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	63380.0	nM	4.2	Cytotoxicity against human M14 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	68440.0	nM	4.17	Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ...	27643641
NON-PROTEIN TARGET	IC50	=	70450.0	nM	4.15	Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ...	27643641
NON-PROTEIN TARGET	IC50	=	76440.0	nM	4.12	Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr...	27643641
NON-PROTEIN TARGET	IC50	=	81150.0	nM	4.09	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