Compound Detail

CHEMBL2332982

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COc1c([N+](=O)[O-])c2c3c(nccc3c1[N+](=O)[O-])-c1ccccc1C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2332982
Phase	Preclinical
Structure Type	MOL
InChI Key	FJWVMHXQYQHHQW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.3

MW (Da)

3.27

ALogP

HBA

HBD

125.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	4.65	4.65	22200.0	1
AGS CHEMBL613860	IC50	4.44	4.44	36300.0	1
MRC5 CHEMBL614181	IC50	4.38	4.38	41800.0	1
SK-MES-1 CHEMBL614923	IC50	4.25	4.25	55600.0	1
J82 CHEMBL614586	IC50	4.12	4.12	76600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	22200.0	nM	4.65	Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by...	23454511
AGS	IC50	=	36300.0	nM	4.44	Cytotoxicity against human AGS cells assessed as cell viability after 72 hrs by ...	23454511
MRC5	IC50	=	41800.0	nM	4.38	Cytotoxicity against human MRC5 cells assessed as cell viability after 72 hrs by...	23454511
SK-MES-1	IC50	=	55600.0	nM	4.25	Cytotoxicity against human SKMES1 cells assessed as cell viability after 72 hrs ...	23454511
J82	IC50	=	76600.0	nM	4.12	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	J82	1
23454511	10.1016/j.ejmech.2013.01.049	SK-MES-1	1
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	HL-60	1

Data from ChEMBL 36 via Core Engine