Compound Detail

CHEMBL4747966

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Cc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4747966
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGPQVGDKAQDIOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.5

MW (Da)

5.84

ALogP

HBA

HBD

135.7

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	7.13	7.13	74.6	1
Unchecked CHEMBL612545	IC50	7.04	7.04	92.3	1
MCF7 CHEMBL387	IC50	6.98	6.98	104.3	1
WI-38 CHEMBL614391	IC50	6.74	6.74	182.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	74.6	nM	7.13	Anticancer activity against human HepG2 cells assessed as reduction in cell viab...	31740054
Unchecked	IC50	=	92.3	nM	7.04	Anticancer activity against human NFS-60 cells assessed as reduction in cell via...	31740054
MCF7	IC50	=	104.3	nM	6.98	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	31740054
WI-38	IC50	=	182.4	nM	6.74	Cytotoxicity against human WI-38 cells assessed as reduction in cell viability b...	31740054

PubMed	DOI	Target Context	# Activities
31740054	10.1016/j.ejmech.2019.111875	Unchecked	4
31740054	10.1016/j.ejmech.2019.111875	WI-38	2
31740054	10.1016/j.ejmech.2019.111875	MCF7	1
31740054	10.1016/j.ejmech.2019.111875	HepG2	1

Data from ChEMBL 36 via Core Engine