Compound Detail

CHEMBL4110365

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4110365
Phase	Preclinical
Structure Type	MOL
InChI Key	AMTGNXFFSFQYJA-ULAWRXDQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

232.3

MW (Da)

-0.51

ALogP

HBA

HBD

65.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.96

EC50 2 meas. best 6.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein O-GlcNAcase CHEMBL5921	Ki	7.96	7.9133	11.0	3
Protein O-GlcNAcase CHEMBL3351213	EC50	6.45	6.45	358.0	1
Protein O-GlcNAcase CHEMBL5921	EC50	6.45	6.45	358.0	1

Parameter	Value	Units	Species
CL	25.7	mL.min-1.kg-1	Rattus norvegicus
F	80.1	%	Rattus norvegicus
T1/2	1.95	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein O-GlcNAcase	Ki	=	11.0	nM	7.96	Inhibition of recombinant human OGA	31487175
Protein O-GlcNAcase	Ki	=	13.0	nM	7.89	null: Enzymatic reactions were carried out in a reaction containing 50 mM NaH2PO...	-
Protein O-GlcNAcase	Ki	=	13.0	nM	7.89	Inhibition Assay: Enzymatic reactions were carried out in a reaction containing ...	-
Protein O-GlcNAcase	EC50	=	358.0	nM	6.45	Cell-based ELISA Assay: The ELISA portion of the assay was performed in a black ...	-
Protein O-GlcNAcase	EC50	=	358.0	nM	6.45	Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu...	31487175

PubMed	DOI	Target Context	# Activities
31487175	10.1021/acs.jmedchem.9b01090	ADMET	5
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