Compound Detail

CHEMBL1232598

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O=C(O)[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1232598
Phase	Preclinical
Structure Type	MOL
InChI Key	YEWOHTVJCCDCCS-NTAGLIMJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

191.1

MW (Da)

-3.35

ALogP

HBA

HBD

127.1

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.16	6.9033	69.0	3
Beta-glucuronidase CHEMBL4082	Ki	6.88	6.88	132.0	1
Beta-glucuronidase CHEMBL3217380	Ki	6.63	6.63	232.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	69.0	nM	7.16	Inhibition of Bacteroides fragilis GUS pre-incubated for 5 to 30 mins before 4-m...	32105467
Unchecked	Ki	=	101.0	nM	7.0	Inhibition of Clostridium perfringens GUS pre-incubated for 5 to 30 mins before ...	32105467
Beta-glucuronidase	Ki	=	132.0	nM	6.88	Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbellife...	32105467
Beta-glucuronidase	Ki	=	232.0	nM	6.63	Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methy...	32105467
Unchecked	Ki	=	280.0	nM	6.55	Inhibition of Ruminococcus gnavus GUS pre-incubated for 5 to 30 mins before 4-me...	32105467

PubMed	DOI	Target Context	# Activities
32105467	10.1021/acs.jmedchem.9b01918	Unchecked	3
32105467	10.1021/acs.jmedchem.9b01918	Beta-glucuronidase	2

Data from ChEMBL 36 via Core Engine