Compound Detail

CHEMBL4555429

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O=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4555429
Phase	Preclinical
Structure Type	MOL
InChI Key	JHJCGIPUFDVBIX-KVOOEGMKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

529.5

MW (Da)

4.75

ALogP

HBA

HBD

110.5

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
QGY-7703 CHEMBL4296490	IC50	5.12	5.12	7660.0	1
HepG2 CHEMBL395	IC50	5.03	5.03	9370.0	1
Unchecked CHEMBL612545	IC50	4.85	4.85	14090.0	1
L02 CHEMBL4296457	IC50	4.8	4.8	15720.0	1
SMMC-7721 CHEMBL613831	IC50	4.8	4.8	15900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
QGY-7703	IC50	=	7660.0	nM	5.12	Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability...	30771605
HepG2	IC50	=	9370.0	nM	5.03	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	30771605
Unchecked	IC50	=	14090.0	nM	4.85	Cytotoxicity against human HHL5 cells assessed as reduction in cell viability in...	30771605
SMMC-7721	IC50	=	15900.0	nM	4.8	Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit...	30771605
L02	IC50	=	15720.0	nM	4.8	Cytotoxicity against human LO2 cells assessed as reduction in cell viability inc...	30771605

PubMed	DOI	Target Context	# Activities
30771605	10.1016/j.ejmech.2019.02.020	RAW264.7	3
30771605	10.1016/j.ejmech.2019.02.020	HepG2	1
30771605	10.1016/j.ejmech.2019.02.020	QGY-7703	1
30771605	10.1016/j.ejmech.2019.02.020	SMMC-7721	1
30771605	10.1016/j.ejmech.2019.02.020	Unchecked	1
30771605	10.1016/j.ejmech.2019.02.020	L02	1

Data from ChEMBL 36 via Core Engine