Compound Detail

CHEMBL3681909

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C=CCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3681909
Phase	Preclinical
Structure Type	MOL
InChI Key	LWUCOZJHZOPZGY-VVULQXIFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

274.3

MW (Da)

-0.99

ALogP

HBA

HBD

85.5

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.55

EC50 1 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein O-GlcNAcase CHEMBL5921	Ki	8.55	8.55	2.8	2
Protein O-GlcNAcase CHEMBL3351213	EC50	6.82	6.82	152.0	1
Beta-hexosaminidase subunit beta CHEMBL5877	Ki	5.35	5.35	4500.0	1

Parameter	Value	Units	Species
CL	45.8	mL.min-1.kg-1	Rattus norvegicus
F	108.0	%	Rattus norvegicus
T1/2	4.03	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein O-GlcNAcase	Ki	=	2.8	nM	8.55	Inhibition Assay: Enzymatic reactions were carried out in a reaction containing ...	-
Protein O-GlcNAcase	Ki	=	2.8	nM	8.55	Inhibition of recombinant human OGA	31487175
Protein O-GlcNAcase	EC50	=	152.0	nM	6.82	Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu...	31487175
Beta-hexosaminidase subunit beta	Ki	=	4500.0	nM	5.35	Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-...	31487175

PubMed	DOI	Target Context	# Activities
31487175	10.1021/acs.jmedchem.9b01090	ADMET	6
31487175	10.1021/acs.jmedchem.9b01090	Protein O-GlcNAcase	2
31487175	10.1021/acs.jmedchem.9b01090	Beta-hexosaminidase subunit beta	1

Data from ChEMBL 36 via Core Engine