Compound Detail

CHEMBL4173985

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CC(=O)Nc1ccc(S(=O)(=O)N2C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)/C(=C/c3cccc([N+](=O)[O-])c3)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4173985
Phase	Preclinical
Structure Type	MOL
InChI Key	GDXYAUJVHIQIQC-ADYPVIEZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

562.6

MW (Da)

4.20

ALogP

HBA

HBD

169.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
QGY-7703 CHEMBL4296490	IC50	5.17	5.17	6760.0	1
HepG2 CHEMBL395	IC50	5.15	5.15	7140.0	1
SMMC-7721 CHEMBL613831	IC50	5.08	5.08	8420.0	1
L02 CHEMBL4296457	IC50	4.8	4.8	15780.0	1
Unchecked CHEMBL612545	IC50	4.75	4.75	17770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
QGY-7703	IC50	=	6760.0	nM	5.17	Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability...	29909338
HepG2	IC50	=	7140.0	nM	5.15	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a...	29909338
SMMC-7721	IC50	=	8420.0	nM	5.08	Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit...	29909338
L02	IC50	=	15780.0	nM	4.8	Cytotoxicity against human LO2 cells assessed as reduction in cell viability aft...	29909338
Unchecked	IC50	=	17770.0	nM	4.75	Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af...	29909338

PubMed	DOI	Target Context	# Activities
29909338	10.1016/j.ejmech.2018.06.027	HepG2	1
29909338	10.1016/j.ejmech.2018.06.027	QGY-7703	1
29909338	10.1016/j.ejmech.2018.06.027	SMMC-7721	1
29909338	10.1016/j.ejmech.2018.06.027	Unchecked	1
29909338	10.1016/j.ejmech.2018.06.027	L02	1
29909338	10.1016/j.ejmech.2018.06.027	RAW264.7	1

Data from ChEMBL 36 via Core Engine