Compound Detail

CHEMBL4455197

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O=C(OC1(C(=O)Nc2ccc([N+](=O)[O-])cc2)CCCCC1)c1ccc(Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4455197
Phase	Preclinical
Structure Type	MOL
InChI Key	YCYOSYNTFMHSRD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.3

MW (Da)

4.86

ALogP

HBA

HBD

98.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NFS-60 CHEMBL614199	IC50	6.63	6.63	236.0	1
MCF7 CHEMBL387	IC50	6.62	6.62	237.0	1
HepG2 CHEMBL395	IC50	6.55	6.55	284.0	1
WI-38 CHEMBL614391	IC50	6.28	6.28	523.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NFS-60	IC50	=	236.0	nM	6.63	Cytotoxicity against mouse NFS60 cells assessed as cell growth inhibition incuba...	30826510
MCF7	IC50	=	237.0	nM	6.62	Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat...	30826510
HepG2	IC50	=	284.0	nM	6.55	Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incuba...	30826510
WI-38	IC50	=	523.0	nM	6.28	Cytotoxicity against human WI38 cells assessed as cell growth inhibition incubat...	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	NFS-60	1
30826510	10.1016/j.ejmech.2019.02.051	MCF7	1
30826510	10.1016/j.ejmech.2019.02.051	HepG2	1

Data from ChEMBL 36 via Core Engine