Compound Detail

CHEMBL4581472

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O=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1ccccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4581472
Phase	Preclinical
Structure Type	MOL
InChI Key	OVGYMONXBYAGTI-KVOOEGMKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

502.5

MW (Da)

4.98

ALogP

HBA

HBD

67.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.62	5.62	2400.0	1
QGY-7703 CHEMBL4296490	IC50	5.35	5.35	4500.0	1
SMMC-7721 CHEMBL613831	IC50	5.1	5.1	7900.0	1
L02 CHEMBL4296457	IC50	4.95	4.95	11310.0	1
Unchecked CHEMBL612545	IC50	4.85	4.85	14270.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	2400.0	nM	5.62	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	30771605
QGY-7703	IC50	=	4500.0	nM	5.35	Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability...	30771605
SMMC-7721	IC50	=	7900.0	nM	5.1	Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit...	30771605
L02	IC50	=	11310.0	nM	4.95	Cytotoxicity against human LO2 cells assessed as reduction in cell viability inc...	30771605
Unchecked	IC50	=	14270.0	nM	4.85	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	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