Compound Detail

CHEMBL5411481

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O=C1N[C@@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ncc(C3CC3)s2)=C1c1nnn[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5411481
Phase	Preclinical
Structure Type	MOL
InChI Key	PIOXSBAKMRVPHB-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

576.5

MW (Da)

5.28

ALogP

HBA

HBD

105.7

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2321630	IC50	8.85	8.735	1.4	2
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2375203	IC50	8.64	8.64	2.3	1

Parameter	Value	Units	Species
T1/2	0.2333	hr	Macaca fascicularis
T1/2	1.817	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	IC50	=	1.4	nM	8.85	MGAT LCMS Assay: The MGAT enzyme reactions were performed in Corning FALCON® 96-...	-
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	IC50	=	2.3	nM	8.64	Inhibition of mouse MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substr...	37724542
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	IC50	=	2.4	nM	8.62	Inhibition of human MGAT2 using 2-oleoylglycerol and oleoyl-coenzyme A as substr...	37724542

PubMed	DOI	Target Context	# Activities
37724542	10.1021/acs.jmedchem.3c01147	ADMET	5
37724542	10.1021/acs.jmedchem.3c01147	Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	2

Data from ChEMBL 36 via Core Engine