Compound Detail

CHEMBL4752138

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CC(C)(C)OC(=O)NCC(=O)N(c1ccccc1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4752138
Phase	Preclinical
Structure Type	MOL
InChI Key	FADDIAXKAKMLDL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

504.5

MW (Da)

4.83

ALogP

HBA

HBD

130.9

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.75	7.75	18.0	1
Unchecked CHEMBL612545	IC50	7.5	7.5	31.9	1
HepG2 CHEMBL395	IC50	7.45	7.45	35.9	1
WI-38 CHEMBL614391	IC50	7.37	7.37	42.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	18.0	nM	7.75	Anticancer activity against human MCF7 cells assessed as reduction in cell viabi...	31740054
Unchecked	IC50	=	31.9	nM	7.5	Anticancer activity against human NFS-60 cells assessed as reduction in cell via...	31740054
HepG2	IC50	=	35.9	nM	7.45	Anticancer activity against human HepG2 cells assessed as reduction in cell viab...	31740054
WI-38	IC50	=	42.9	nM	7.37	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