Compound Detail

CHEMBL5591513

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CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4c(c3)CCCN4)CC2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5591513
Phase	Preclinical
Structure Type	MOL
InChI Key	QBFCYDPGASTWQU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.5

MW (Da)

3.72

ALogP

HBA

HBD

57.3

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 1 meas. best 8.13

IC50 1 meas. best 8.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein O-GlcNAcase CHEMBL5921	IC50	8.31	8.31	4.9	1
Protein O-GlcNAcase CHEMBL3351213	EC50	8.13	8.13	7.5	1

Parameter	Value	Units	Species
AUC	3454.0	ng.hr.mL-1	Mus musculus
AUC	1218.0	ng.hr.mL-1	Mus musculus
CL	146.29	mL.min-1.kg-1	Mus musculus
CL	41.17	mL.min-1.kg-1	Mus musculus
Cmax	4.841	ug.mL-1	Mus musculus
Cmax	4.237	ug.mL-1	Mus musculus
F	28.4	%	Mus musculus
T1/2	1.68	hr	Mus musculus
T1/2	0.37	hr	Mus musculus
Tmax	0.11	hr	Mus musculus
Tmax	0.033	hr	Mus musculus
Vd	20.73	L.kg-1	Mus musculus
Vd	1.344	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein O-GlcNAcase	IC50	=	4.93	nM	8.31	Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-ace...	39109492
Protein O-GlcNAcase	EC50	=	7.47	nM	8.13	Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incu...	39109492

PubMed	DOI	Target Context	# Activities
39109492	10.1021/acs.jmedchem.4c01132	ADMET	28
39109492	10.1021/acs.jmedchem.4c01132	Unchecked	5
39109492	10.1021/acs.jmedchem.4c01132	Mus musculus	4
39109492	10.1021/acs.jmedchem.4c01132	Protein O-GlcNAcase	2

Data from ChEMBL 36 via Core Engine