Compound Detail

CHEMBL4170550

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COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4170550
Phase	Preclinical
Structure Type	MOL
InChI Key	WQQITBSBANJWFG-MPDMMBQKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

652.7

MW (Da)

4.44

ALogP

HBA

HBD

138.9

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
QGY-7703 CHEMBL4296490	IC50	5.72	5.72	1900.0	1
SMMC-7721 CHEMBL613831	IC50	5.46	5.46	3470.0	1
HepG2 CHEMBL395	IC50	5.41	5.41	3890.0	1
L02 CHEMBL4296457	IC50	4.87	4.87	13560.0	1
Unchecked CHEMBL612545	IC50	4.86	4.86	13770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
QGY-7703	IC50	=	1900.0	nM	5.72	Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability...	29909338
SMMC-7721	IC50	=	3470.0	nM	5.46	Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit...	29909338
HepG2	IC50	=	3890.0	nM	5.41	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a...	29909338
L02	IC50	=	13560.0	nM	4.87	Cytotoxicity against human LO2 cells assessed as reduction in cell viability aft...	29909338
Unchecked	IC50	=	13770.0	nM	4.86	Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af...	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