Compound Detail

CHEMBL2332990

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COc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2332990
Phase	Preclinical
Structure Type	MOL
InChI Key	WNJOXEVUSWPWTO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.2

MW (Da)

2.29

ALogP

HBA

HBD

129.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.39	5.39	4100.0	1
MRC5 CHEMBL614181	IC50	4.94	4.94	11400.0	1
AGS CHEMBL613860	IC50	4.93	4.93	11700.0	1
SK-MES-1 CHEMBL614923	IC50	4.81	4.81	15400.0	1
J82 CHEMBL614586	IC50	4.74	4.74	18100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	4100.0	nM	5.39	Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by...	23454511
MRC5	IC50	=	11400.0	nM	4.94	Cytotoxicity against human MRC5 cells assessed as cell viability after 72 hrs by...	23454511
AGS	IC50	=	11700.0	nM	4.93	Cytotoxicity against human AGS cells assessed as cell viability after 72 hrs by ...	23454511
SK-MES-1	IC50	=	15400.0	nM	4.81	Cytotoxicity against human SKMES1 cells assessed as cell viability after 72 hrs ...	23454511
J82	IC50	=	18100.0	nM	4.74	Cytotoxicity against human J82 cells assessed as cell viability after 72 hrs by ...	23454511

PubMed	DOI	Target Context	# Activities
23454511	10.1016/j.ejmech.2013.01.049	ADMET	4
23454511	10.1016/j.ejmech.2013.01.049	J82	1
23454511	10.1016/j.ejmech.2013.01.049	SK-MES-1	1
23454511	10.1016/j.ejmech.2013.01.049	AGS	1
23454511	10.1016/j.ejmech.2013.01.049	MRC5	1
23454511	10.1016/j.ejmech.2013.01.049	HL-60	1

Data from ChEMBL 36 via Core Engine