Compound Detail

CHEMBL4783441

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O=C1/C(=C/c2ccccc2F)CN(S(=O)(=O)c2ccc(O[N+](=O)[O-])cc2)C/C1=C\c1ccccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4783441
Phase	Preclinical
Structure Type	MOL
InChI Key	GERNDQNQBKVSSM-IWGRKNQJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.5

MW (Da)

4.28

ALogP

HBA

HBD

106.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	5.21	5.21	6200.0	1
Unchecked CHEMBL612545	IC50	5.18	5.18	6600.0	1
L02 CHEMBL4296457	IC50	4.81	4.81	15500.0	1
HepG2 CHEMBL395	IC50	4.78	4.78	16500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	6200.0	nM	5.21	Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili...	32371335
Unchecked	IC50	=	6600.0	nM	5.18	Cytotoxicity against human HHL-5 cells assessed as reduction in cell viability i...	32371335
L02	IC50	=	15500.0	nM	4.81	Cytotoxicity against human L02 cells assessed as reduction in cell viability inc...	32371335
HepG2	IC50	=	16500.0	nM	4.78	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	32371335

PubMed	DOI	Target Context	# Activities
32371335	10.1016/j.ejmech.2020.112366	HepG2	1
32371335	10.1016/j.ejmech.2020.112366	SMMC-7721	1
32371335	10.1016/j.ejmech.2020.112366	Unchecked	1
32371335	10.1016/j.ejmech.2020.112366	L02	1
32371335	10.1016/j.ejmech.2020.112366	RAW264.7	1

Data from ChEMBL 36 via Core Engine