Compound Detail

CHEMBL4539859

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Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3F)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4539859
Phase	Preclinical
Structure Type	MOL
InChI Key	NNNLIFIHBLUJJZ-NNFYUIBOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.5

MW (Da)

4.27

ALogP

HBA

HBD

67.3

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.01	5.01	9700.0	1
Unchecked CHEMBL612545	IC50	4.88	4.88	13330.0	1
SMMC-7721 CHEMBL613831	IC50	4.88	4.88	13200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	9700.0	nM	5.01	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	30771605
SMMC-7721	IC50	=	13200.0	nM	4.88	Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit...	30771605
Unchecked	IC50	=	13330.0	nM	4.88	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