Compound Detail

CHEMBL4546168

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CN1C/C(=C\c2ccncc2)C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2F)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4546168
Phase	Preclinical
Structure Type	MOL
InChI Key	AYNNSHBFHFBWCS-BVXMOGEKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.4

MW (Da)

3.11

ALogP

HBA

HBD

76.3

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.28	5.28	5200.0	1
QGY-7703 CHEMBL4296490	IC50	5.24	5.24	5700.0	1
SMMC-7721 CHEMBL613831	IC50	4.83	4.83	14700.0	1
Unchecked CHEMBL612545	IC50	4.82	4.82	15160.0	1
L02 CHEMBL4296457	IC50	4.75	4.75	17640.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	5200.0	nM	5.28	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	30771605
QGY-7703	IC50	=	5700.0	nM	5.24	Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability...	30771605
SMMC-7721	IC50	=	14700.0	nM	4.83	Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit...	30771605
Unchecked	IC50	=	15160.0	nM	4.82	Cytotoxicity against human HHL5 cells assessed as reduction in cell viability in...	30771605
L02	IC50	=	17640.0	nM	4.75	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