Compound Detail

CHEMBL4589322

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4589322
Phase	Preclinical
Structure Type	MOL
InChI Key	YLKFQNUGXOLRNI-QDQPNEQZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

192.1

MW (Da)

-2.92

ALogP

HBA

HBD

124.3

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 5 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.16	5.3	690.0	3
Beta-glucuronidase CHEMBL4082	Ki	5.31	5.31	4870.0	1
Beta-glucuronidase CHEMBL3217380	Ki	4.8	4.8	15790.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	690.0	nM	6.16	Inhibition of Bacteroides fragilis GUS pre-incubated for 5 to 30 mins before 4-m...	32105467
Unchecked	Ki	=	4510.0	nM	5.35	Inhibition of Clostridium perfringens GUS pre-incubated for 5 to 30 mins before ...	32105467
Beta-glucuronidase	Ki	=	4870.0	nM	5.31	Inhibition of bovine GUS pre-incubated for 5 to 30 mins before 4-methylumbellife...	32105467
Beta-glucuronidase	Ki	=	15790.0	nM	4.8	Inhibition of Escherichia coli GUS pre-incubated for 5 to 30 mins before 4-methy...	32105467
Unchecked	Ki	=	40780.0	nM	4.39	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