Compound Detail

CHEMBL4744650

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/c2ccccc2F)CN(S(=O)(=O)c2ccccc2)C/C1=C\c1ccccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4744650
Phase	Preclinical
Structure Type	MOL
InChI Key	WUDWPZYMAOJZOX-OZNQKUEASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.5

MW (Da)

4.71

ALogP

HBA

HBD

54.5

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	5.24	5.24	5700.0	1
HepG2 CHEMBL395	IC50	4.8	4.8	15900.0	1
L02 CHEMBL4296457	IC50	4.75	4.75	17600.0	1
Unchecked CHEMBL612545	IC50	4.57	4.57	27200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	5700.0	nM	5.24	Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili...	32371335
HepG2	IC50	=	15900.0	nM	4.8	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i...	32371335
L02	IC50	=	17600.0	nM	4.75	Cytotoxicity against human L02 cells assessed as reduction in cell viability inc...	32371335
Unchecked	IC50	=	27200.0	nM	4.57	Cytotoxicity against human HHL-5 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