Compound Detail

CHEMBL4176873

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COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(F)cc3)C/C(=C\c3ccc(C#N)cc3)C2=O)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4176873
Phase	Preclinical
Structure Type	MOL
InChI Key	SNLMFWZHSJALDW-FWSOMWAYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

548.6

MW (Da)

4.46

ALogP

HBA

HBD

105.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	5.38	5.38	4120.0	1
HepG2 CHEMBL395	IC50	5.3	5.3	4950.0	1
QGY-7703 CHEMBL4296490	IC50	5.3	5.3	4980.0	1
L02 CHEMBL4296457	IC50	4.89	4.89	12900.0	1
Unchecked CHEMBL612545	IC50	4.89	4.89	12860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	4120.0	nM	5.38	Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit...	29909338
HepG2	IC50	=	4950.0	nM	5.3	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a...	29909338
QGY-7703	IC50	=	4980.0	nM	5.3	Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability...	29909338
Unchecked	IC50	=	12860.0	nM	4.89	Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af...	29909338
L02	IC50	=	12900.0	nM	4.89	Cytotoxicity against human LO2 cells assessed as reduction in cell viability aft...	29909338

PubMed	DOI	Target Context	# Activities
29909338	10.1016/j.ejmech.2018.06.027	HepG2	1
29909338	10.1016/j.ejmech.2018.06.027	QGY-7703	1
29909338	10.1016/j.ejmech.2018.06.027	SMMC-7721	1
29909338	10.1016/j.ejmech.2018.06.027	Unchecked	1
29909338	10.1016/j.ejmech.2018.06.027	L02	1
29909338	10.1016/j.ejmech.2018.06.027	RAW264.7	1

Data from ChEMBL 36 via Core Engine