Compound Detail

CHEMBL4168203

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CC(=O)Nc1ccc(S(=O)(=O)N2C/C(=C\c3ccc(C#N)cc3)C(=O)/C(=C/c3ccccc3F)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4168203
Phase	Preclinical
Structure Type	MOL
InChI Key	YUGIYPICVCKYLT-OZEVPFDHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

515.6

MW (Da)

4.40

ALogP

HBA

HBD

107.3

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
QGY-7703 CHEMBL4296490	IC50	5.69	5.69	2050.0	1
SMMC-7721 CHEMBL613831	IC50	5.5	5.5	3150.0	1
HepG2 CHEMBL395	IC50	5.3	5.3	4960.0	1
Unchecked CHEMBL612545	IC50	4.95	4.95	11330.0	1
L02 CHEMBL4296457	IC50	4.84	4.84	14370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
QGY-7703	IC50	=	2050.0	nM	5.69	Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability...	29909338
SMMC-7721	IC50	=	3150.0	nM	5.5	Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit...	29909338
HepG2	IC50	=	4960.0	nM	5.3	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a...	29909338
Unchecked	IC50	=	11330.0	nM	4.95	Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af...	29909338
L02	IC50	=	14370.0	nM	4.84	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