Compound Detail

CHEMBL4455252

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N#Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3C(F)(F)F)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4455252
Phase	Preclinical
Structure Type	MOL
InChI Key	DTYDFMFOXKPTHI-JFMUQQRKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

509.5

MW (Da)

4.71

ALogP

HBA

HBD

91.1

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.23	5.23	5920.0	1
QGY-7703 CHEMBL4296490	IC50	5.2	5.2	6290.0	1
SMMC-7721 CHEMBL613831	IC50	5.02	5.02	9610.0	1
L02 CHEMBL4296457	IC50	4.75	4.75	17560.0	1
Unchecked CHEMBL612545	IC50	4.71	4.71	19660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	5920.0	nM	5.23	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	30771605
QGY-7703	IC50	=	6290.0	nM	5.2	Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability...	30771605
SMMC-7721	IC50	=	9610.0	nM	5.02	Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit...	30771605
L02	IC50	=	17560.0	nM	4.75	Cytotoxicity against human LO2 cells assessed as reduction in cell viability inc...	30771605
Unchecked	IC50	=	19660.0	nM	4.71	Cytotoxicity against human HHL5 cells assessed as reduction in cell viability in...	30771605

PubMed	DOI	Target Context	# Activities
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
30771605	10.1016/j.ejmech.2019.02.020	RAW264.7	1

Data from ChEMBL 36 via Core Engine