Compound Detail

CHEMBL4444446

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4444446
Phase	Preclinical
Structure Type	MOL
InChI Key	KFTTUHTWIAVGRH-IECVIRLLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

236.3

MW (Da)

-0.91

ALogP

HBA

HBD

74.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 7.97

Ki 1 meas. best 9.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein O-GlcNAcase CHEMBL5921	Ki	9.28	9.28	0.5	1
Protein O-GlcNAcase CHEMBL3351213	EC50	7.97	7.97	10.6	1

Parameter	Value	Units	Species
AUC	1.963	nM.hr/g	Rattus norvegicus
CL	36.8	mL.min-1.kg-1	Rattus norvegicus
F	70.4	%	Rattus norvegicus
Fu	0.84	-	Homo sapiens
Fu	0.96	-	Rattus norvegicus
T1/2	1.27	hr	Rattus norvegicus
Tmax	8.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein O-GlcNAcase	Ki	=	0.53	nM	9.28	Inhibition of recombinant human OGA	31487175
Protein O-GlcNAcase	EC50	=	10.6	nM	7.97	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	13
31487175	10.1021/acs.jmedchem.9b01090	Rattus norvegicus	3
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