Compound Detail

CHEMBL2332984

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COc1c([N+](=O)[O-])c2c3c(c1[N+](=O)[O-])C(=O)c1ccccc1C3=NCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2332984
Phase	Preclinical
Structure Type	MOL
InChI Key	GULPBKCAPQDBMH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.3

MW (Da)

2.45

ALogP

HBA

HBD

124.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
J82 CHEMBL614586	IC50	4.76	4.76	17500.0	1
HL-60 CHEMBL383	IC50	4.71	4.71	19500.0	1
SK-MES-1 CHEMBL614923	IC50	4.59	4.59	25700.0	1
AGS CHEMBL613860	IC50	4.48	4.48	33300.0	1
MRC5 CHEMBL614181	IC50	4.44	4.44	36400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
J82	IC50	=	17500.0	nM	4.76	Cytotoxicity against human J82 cells assessed as cell viability after 72 hrs by ...	23454511
HL-60	IC50	=	19500.0	nM	4.71	Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by...	23454511
SK-MES-1	IC50	=	25700.0	nM	4.59	Cytotoxicity against human SKMES1 cells assessed as cell viability after 72 hrs ...	23454511
AGS	IC50	=	33300.0	nM	4.48	Cytotoxicity against human AGS cells assessed as cell viability after 72 hrs by ...	23454511
MRC5	IC50	=	36400.0	nM	4.44	Cytotoxicity against human MRC5 cells assessed as cell viability after 72 hrs by...	23454511

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

Data from ChEMBL 36 via Core Engine