Compound Detail

CHEMBL4474493

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COc1ccc(C(=O)OC2(C(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4474493
Phase	Preclinical
Structure Type	MOL
InChI Key	ZAEBVBKRPNSOPI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

398.4

MW (Da)

4.10

ALogP

HBA

HBD

107.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NFS-60 CHEMBL614199	IC50	7.41	7.41	38.8	1
WI-38 CHEMBL614391	IC50	7.4	7.4	40.0	1
MCF7 CHEMBL387	IC50	7.38	7.38	41.2	1
HepG2 CHEMBL395	IC50	7.24	7.24	57.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NFS-60	IC50	=	38.8	nM	7.41	Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba...	30826510
WI-38	IC50	=	40.02	nM	7.4	Cytotoxicity against human WI38 cells assessed as cell growth inhibition incubat...	30826510
MCF7	IC50	=	41.2	nM	7.38	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat...	30826510
HepG2	IC50	=	57.1	nM	7.24	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba...	30826510

PubMed	DOI	Target Context	# Activities
30826510	10.1016/j.ejmech.2019.02.051	Unchecked	3
30826510	10.1016/j.ejmech.2019.02.051	WI-38	2
30826510	10.1016/j.ejmech.2019.02.051	Staphylococcus aureus	2
30826510	10.1016/j.ejmech.2019.02.051	Escherichia coli	2
30826510	10.1016/j.ejmech.2019.02.051	Candida albicans	2
30826510	10.1016/j.ejmech.2019.02.051	NFS-60	1
30826510	10.1016/j.ejmech.2019.02.051	MCF7	1
30826510	10.1016/j.ejmech.2019.02.051	HepG2	1
30826510	10.1016/j.ejmech.2019.02.051	Enterococcus faecalis	1
30826510	10.1016/j.ejmech.2019.02.051	Pseudomonas aeruginosa	1

Data from ChEMBL 36 via Core Engine