Compound Detail

CHEMBL3358559

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Cc1cc(=O)oc2cc(OCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358559
Phase	Preclinical
Structure Type	MOL
InChI Key	SSOATWNWJQKUJL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.4

MW (Da)

2.40

ALogP

HBA

HBD

135.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.58	6.58	260.0	1
A549 CHEMBL392	IC50	6.55	6.55	280.0	1
A2780 CHEMBL614004	IC50	6.46	6.46	350.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.44	6.44	360.0	1
HUVEC CHEMBL613979	IC50	6.17	6.17	680.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	260.0	nM	6.58	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	25350923
A549	IC50	=	280.0	nM	6.55	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	25350923
A2780	IC50	=	350.0	nM	6.46	Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay	25350923
NON-PROTEIN TARGET	IC50	=	360.0	nM	6.44	Antiproliferative activity against human A2780/CDDP cells after 48 hrs by MTT as...	25350923
HUVEC	IC50	=	680.0	nM	6.17	Antiproliferative activity against HUVEC after 48 hrs by MTT assay	25350923

PubMed	DOI	Target Context	# Activities
25350923	10.1021/jm500613m	A549	1
25350923	10.1021/jm500613m	HeLa	1
25350923	10.1021/jm500613m	A2780	1
25350923	10.1021/jm500613m	NON-PROTEIN TARGET	1
25350923	10.1021/jm500613m	HUVEC	1
25350923	10.1021/jm500613m	Dual specificity mitogen-activated protein kinase kinase 1	1

Data from ChEMBL 36 via Core Engine