Compound Detail

CHEMBL3961011

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COc1ccc(NC(=O)C(=O)c2cn(Cc3ccsc3)c3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3961011
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRSAMZOSGDFCLN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

4.58

ALogP

HBA

HBD

60.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.43	6.7813	37.0	8

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	37.0	nM	7.43	Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	38.0	nM	7.42	Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	46.0	nM	7.34	Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	128.0	nM	6.89	Cytotoxicity against human HR cells assessed as reduction in cell growth after 7...	-
NON-PROTEIN TARGET	IC50	=	171.0	nM	6.77	Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	406.0	nM	6.39	Cytotoxicity against human MCF7/ADR cells assessed as reduction in cell growth a...	-
NON-PROTEIN TARGET	IC50	=	734.0	nM	6.13	Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	1318.0	nM	5.88	Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte...	-

Data from ChEMBL 36 via Core Engine