Compound Detail

CHEMBL4473252

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CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4473252
Phase	Preclinical
Structure Type	MOL
InChI Key	XAJQQTRAFMBOMC-FMDGEEDCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

250.3

MW (Da)

-0.56

ALogP

HBA

HBD

65.3

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.05

EC50 1 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein O-GlcNAcase CHEMBL5921	Ki	8.05	8.05	9.0	1
Protein O-GlcNAcase CHEMBL3351213	EC50	6.75	6.75	177.0	1
Beta-hexosaminidase subunit beta CHEMBL5877	Ki	5.8	5.8	1600.0	1

Parameter	Value	Units	Species
CL	43.7	mL.min-1.kg-1	Rattus norvegicus
F	75.3	%	Rattus norvegicus
Fu	0.99	-	Homo sapiens
Fu	0.99	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein O-GlcNAcase	Ki	=	9.0	nM	8.05	Inhibition of recombinant human OGA	31487175
Protein O-GlcNAcase	EC50	=	177.0	nM	6.75	Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu...	31487175
Beta-hexosaminidase subunit beta	Ki	=	1600.0	nM	5.8	Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-...	31487175

PubMed	DOI	Target Context	# Activities
31487175	10.1021/acs.jmedchem.9b01090	ADMET	11
31487175	10.1021/acs.jmedchem.9b01090	Protein O-GlcNAcase	2
31487175	10.1021/acs.jmedchem.9b01090	Rattus norvegicus	2
31487175	10.1021/acs.jmedchem.9b01090	Beta-hexosaminidase subunit beta	1

Data from ChEMBL 36 via Core Engine