Compound Detail

CHEMBL4443587

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CNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4443587
Phase	Preclinical
Structure Type	MOL
InChI Key	NXPIDVOWIZXECG-RLZVPWTLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.3

MW (Da)

-0.61

ALogP

HBA

HBD

74.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.44

EC50 1 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein O-GlcNAcase CHEMBL5921	Ki	9.44	9.44	0.4	1
Protein O-GlcNAcase CHEMBL3351213	EC50	8.77	8.77	1.7	1
Beta-hexosaminidase subunit beta CHEMBL5877	Ki	5.89	5.89	1300.0	1

Parameter	Value	Units	Species
CL	27.1	mL.min-1.kg-1	Rattus norvegicus
F	93.8	%	Rattus norvegicus
Fu	0.77	-	Homo sapiens
Fu	0.83	-	Rattus norvegicus
T1/2	1.48	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein O-GlcNAcase	Ki	=	0.36	nM	9.44	Inhibition of recombinant human OGA	31487175
Protein O-GlcNAcase	EC50	=	1.71	nM	8.77	Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu...	31487175
Beta-hexosaminidase subunit beta	Ki	=	1300.0	nM	5.89	Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-...	31487175

PubMed	DOI	Target Context	# Activities
31487175	10.1021/acs.jmedchem.9b01090	ADMET	10
31487175	10.1021/acs.jmedchem.9b01090	Protein O-GlcNAcase	2
31487175	10.1021/acs.jmedchem.9b01090	Beta-hexosaminidase subunit beta	1
31487175	10.1021/acs.jmedchem.9b01090	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine