Compound Detail

CHEMBL3358558

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Cc1cc(=O)oc2cc(SCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3358558
Phase	Preclinical
Structure Type	MOL
InChI Key	UATGHVVEKRPHKU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.5

MW (Da)

2.73

ALogP

HBA

HBD

126.5

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	7.62	7.62	24.0	1
A2780 CHEMBL614004	IC50	7.44	7.44	36.0	1
A549 CHEMBL392	IC50	6.92	6.92	120.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.85	6.85	140.0	1
HUVEC CHEMBL613979	IC50	6.66	6.66	220.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	24.0	nM	7.62	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	25350923
A2780	IC50	=	36.0	nM	7.44	Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay	25350923
A549	IC50	=	120.0	nM	6.92	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	25350923
NON-PROTEIN TARGET	IC50	=	140.0	nM	6.85	Antiproliferative activity against human A2780/CDDP cells after 48 hrs by MTT as...	25350923
HUVEC	IC50	=	220.0	nM	6.66	Antiproliferative activity against HUVEC after 48 hrs by MTT assay	25350923

PubMed	DOI	Target Context	# Activities
25350923	10.1021/jm500613m	HeLa	1
25350923	10.1021/jm500613m	A549	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