Compound Detail

CHEMBL4750115

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Cc1ccc(S(=O)(=O)N2CC3=C(NC(N)=NC3c3ccccc3F)/C(=C/c3ccccc3F)C2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4750115
Phase	Preclinical
Structure Type	MOL
InChI Key	BAFUNISTUWLUGT-UGAWPWHASA-N
Parent Compound	CHEMBL4802773
Active Moiety	CHEMBL4802773

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.6

MW (Da)

4.27

ALogP

HBA

HBD

87.8

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SMMC-7721 CHEMBL613831	IC50	5.14	5.14	7300.0	1
Unchecked CHEMBL612545	IC50	5.02	5.02	9600.0	1
L02 CHEMBL4296457	IC50	4.94	4.94	11500.0	1
HepG2 CHEMBL395	IC50	4.88	4.88	13100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SMMC-7721	IC50	=	7300.0	nM	5.14	Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili...	32371335
Unchecked	IC50	=	9600.0	nM	5.02	Cytotoxicity against human HHL-5 cells assessed as reduction in cell viability i...	32371335
L02	IC50	=	11500.0	nM	4.94	Cytotoxicity against human L02 cells assessed as reduction in cell viability inc...	32371335
HepG2	IC50	=	13100.0	nM	4.88	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	RAW264.7	3
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

Data from ChEMBL 36 via Core Engine