Compound Detail

CHEMBL3359129

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CCc1cc(=O)c2ccc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3359129
Phase	Preclinical
Structure Type	MOL
InChI Key	VEIVDLLLORMWHG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.4

MW (Da)

2.60

ALogP

HBA

HBD

126.5

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A2780 CHEMBL614004	IC50	6.89	6.89	130.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.52	5.52	2990.0	1
A549 CHEMBL392	IC50	5.48	5.48	3290.0	1
HUVEC CHEMBL613979	IC50	5.47	5.47	3350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A2780	IC50	=	130.0	nM	6.89	Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay	25350923
NON-PROTEIN TARGET	IC50	=	2990.0	nM	5.52	Antiproliferative activity against human A2780/CDDP cells after 48 hrs by MTT as...	25350923
A549	IC50	=	3290.0	nM	5.48	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	25350923
HUVEC	IC50	=	3350.0	nM	5.47	Antiproliferative activity against HUVEC after 48 hrs by MTT assay	25350923

PubMed	DOI	Target Context	# Activities
25350923	10.1021/jm500613m	Dual specificity mitogen-activated protein kinase kinase 1	2
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

Data from ChEMBL 36 via Core Engine