Compound Detail

CHEMBL3975937

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O=C(Nc1cc(-c2ccc(Cl)cc2)no1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3975937
Phase	Preclinical
Structure Type	MOL
InChI Key	YQXYNHHKVOZCQB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.4

MW (Da)

6.47

ALogP

HBA

HBD

77.1

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.31	5.605	487.0	8

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	487.0	nM	6.31	Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	2006.0	nM	5.7	Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	2243.0	nM	5.65	Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	2984.0	nM	5.53	Cytotoxicity against human HR cells assessed as reduction in cell growth after 7...	-
NON-PROTEIN TARGET	IC50	=	3455.0	nM	5.46	Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	3720.0	nM	5.43	Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	4075.0	nM	5.39	Cytotoxicity against human MCF7/ADR cells assessed as reduction in cell growth a...	-
NON-PROTEIN TARGET	IC50	=	4259.0	nM	5.37	Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after...	-

Data from ChEMBL 36 via Core Engine