Compound Detail

CHEMBL4459545

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1ccccc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4459545
Phase	Preclinical
Structure Type	MOL
InChI Key	AZEIJRPHNBCSAI-IWGRKNQJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

552.5

MW (Da)

5.86

ALogP

HBA

HBD

67.3

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.49	5.49	3240.0	1
SMMC-7721 CHEMBL613831	IC50	5.42	5.42	3840.0	1
QGY-7703 CHEMBL4296490	IC50	5.33	5.33	4680.0	1
Unchecked CHEMBL612545	IC50	4.93	4.93	11710.0	1
L02 CHEMBL4296457	IC50	4.86	4.86	13820.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	3240.0	nM	5.49	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	30771605
SMMC-7721	IC50	=	3840.0	nM	5.42	Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit...	30771605
QGY-7703	IC50	=	4680.0	nM	5.33	Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability...	30771605
Unchecked	IC50	=	11710.0	nM	4.93	Cytotoxicity against human HHL5 cells assessed as reduction in cell viability in...	30771605
L02	IC50	=	13820.0	nM	4.86	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	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