Compound Detail

CHEMBL4854113

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Cc1nnc(SC(=O)c2ccc(-c3cccc(F)c3)o2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4854113
Phase	Preclinical
Structure Type	MOL
InChI Key	UMTQAFJDZIIIII-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.4

MW (Da)

4.18

ALogP

HBA

HBD

56.0

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.09

Ki 1 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.22	7.22	60.0	1
Alpha glucosidase CHEMBL3833502	IC50	7.09	7.09	82.0	1
Unchecked CHEMBL612545	IC50	7.09	6.31	82.0	2
L02 CHEMBL4296457	IC50	4.07	4.07	86190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	60.0	nM	7.22	Uncompetitive inhibition of recombinant Escherichia coli beta-glucosidase expres...	33652353
Unchecked	IC50	=	82.0	nM	7.09	Inhibition of Escherichia coli beta-glucosidase expressed in Escherichia coli BL...	33652353
Alpha glucosidase	IC50	=	82.0	nM	7.09	Inhibition of alpha glucosidase (unknown origin)	36764471
Unchecked	IC50	=	2952.0	nM	5.53	Inhibition of Saccharomyces cerevisiae alpha-glucosidase assessed as reduction i...	33652353
L02	IC50	=	86190.0	nM	4.07	Cytotoxicity against human L02 cells assessed as reduction in cell viability inc...	33652353

PubMed	DOI	Target Context	# Activities
33652353	10.1016/j.ejmech.2021.113322	Unchecked	6
33652353	10.1016/j.ejmech.2021.113322	L02	1
36764471	10.1016/j.bmcl.2023.129173	Alpha glucosidase	1

Data from ChEMBL 36 via Core Engine