Compound Detail

CHEMBL3977988

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CCCCCc1ccc(C2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3977988
Phase	Preclinical
Structure Type	MOL
InChI Key	UAVKYOTVUULMOY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

5.98

ALogP

HBA

HBD

52.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2321630	IC50	7.11	6.87	77.0	3
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase CHEMBL2375203	IC50	6.56	6.56	275.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	IC50	=	77.0	nM	7.11	MGAT LCMS Assay: The MGAT enzyme reactions were performed in CORNING Falcon 96-w...	-
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	IC50	=	77.0	nM	7.11	Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-mon...	34613725
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	IC50	=	275.0	nM	6.56	Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-ole...	34613725
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	IC50	=	403.0	nM	6.39	MGAT SPA Assay: MGAT2 enzyme was assayed using membranes isolated from Sf9 cells...	-

PubMed	DOI	Target Context	# Activities
34613725	10.1021/acs.jmedchem.1c01356	Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase	2
34613725	10.1021/acs.jmedchem.1c01356	ADMET	2

Data from ChEMBL 36 via Core Engine