Compound Detail

CHEMBL3770764

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OCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3770764
Phase	Preclinical
Structure Type	MOL
InChI Key	YGWQBHDZBOWCEC-OSMVPFSASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

191.2

MW (Da)

-2.33

ALogP

HBA

HBD

93.0

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.31

IC50 1 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-galactosidase CHEMBL1293264	Ki	7.31	7.31	49.0	1
Beta-galactosidase CHEMBL2522	IC50	5.62	5.62	2420.0	1
Beta-galactosidase CHEMBL3482	Ki	5.4	5.4	4000.0	1
Unchecked CHEMBL612545	Ki	4.96	4.96	10900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-galactosidase	Ki	=	49.0	nM	7.31	Inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitrophenyl-beta-...	26838810
Beta-galactosidase	IC50	=	2420.0	nM	5.62	Inhibition of human lysosomal beta-galactosidase using 4-MU beta-gal as substrat...	26838810
Beta-galactosidase	Ki	=	4000.0	nM	5.4	Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galacto...	26838810
Unchecked	Ki	=	10900.0	nM	4.96	Inhibition of Agrobacterium sp. beta-galactosidase using 4-nitrophenyl-beta-D-ga...	26838810
Unchecked	Ki	=	10900.0	nM	4.96	Inhibition of Agrobacterium sp. beta-glucosidase preincubated up to 5 mins follo...	26838810

PubMed	DOI	Target Context	# Activities
26838810	10.1016/j.bmcl.2016.01.059	Beta-galactosidase	3
26838810	10.1016/j.bmcl.2016.01.059	Unchecked	3
26838810	10.1016/j.bmcl.2016.01.059	Alpha-galactosidase A	1

Data from ChEMBL 36 via Core Engine