Compound Detail

CHEMBL206468

AFEGOSTAT

🧪 Phase II

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🧪 Phase II

OC[C@H]1CNC[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL206468
Name	AFEGOSTAT
Phase	Phase II
Structure Type	MOL
InChI Key	QPYJXFZUIJOGNX-HSUXUTPPSA-N

Known Names

Afegostat Isofagomine

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

147.2

MW (Da)

-2.08

ALogP

HBA

HBD

72.7

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Natural Product

USAN Stem	-stat
USAN Year	2008

Extended Properties

Molecular Formula	C6H13NO3
MW	147.17
Aromatic Rings	0
Heavy Atoms	10
NP-Likeness	1.60

Activity Summary

IC50 32 meas. best 8.09

Ki 7 meas. best 8.77

EC50 3 meas. best 6.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysosomal acid glucosylceramidase CHEMBL2179	Ki	8.77	8.0667	1.7	3
Beta-glucosidase CHEMBL4663	Ki	8.15	8.15	7.0	1
Lysosomal acid glucosylceramidase CHEMBL2179	IC50	8.09	6.975	8.2	12
Beta-glucosidase CHEMBL3761	IC50	7.7	7.7	20.0	1
Unchecked CHEMBL612545	Ki	6.96	6.96	110.0	1
Lactase/phlorizin hydrolase CHEMBL3389	IC50	6.92	6.92	120.0	1
Lysosomal acid glucosylceramidase CHEMBL2179	EC50	6.52	6.4833	300.0	3
Unchecked CHEMBL612545	IC50	6.52	5.9233	300.0	3
Glycogen phosphorylase, liver form CHEMBL2568	IC50	6.17	6.165	670.0	2
Glycogen phosphorylase, liver form CHEMBL3239	IC50	6.17	6.17	680.0	1
Glycogen phosphorylase, muscle form CHEMBL4696	IC50	6.12	6.02	760.0	2
Hepatocyte CHEMBL613289	IC50	5.7	5.61	2000.0	4
Beta-galactosidase CHEMBL3482	IC50	5.44	5.44	3600.0	1
Glycogen phosphorylase, muscle form CHEMBL4696	Ki	5.28	5.28	5200.0	1
Glucosylceramidase CHEMBL1275219	IC50	4.51	4.51	31000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysosomal acid glucosylceramidase	Ki	=	1.7	nM	8.77	Assay for Determination of Ki Values for Inhibition of GCase Activity: Various c...	-
Lysosomal acid glucosylceramidase	Ki	=	1.7	nM	8.77	Inhibition Assay: Various concentrations of test compounds were prepared in DMSO...	-
Beta-glucosidase	Ki	=	7.0	nM	8.15	Inhibition of Agrobacterium sp. beta-glucosidase	16481162
Lysosomal acid glucosylceramidase	IC50	=	8.2	nM	8.09	Assay for Determination of Ki Values for Inhibition of GCase Activity: Various c...	-
Lysosomal acid glucosylceramidase	IC50	=	8.2	nM	8.09	Inhibition Assay: Various concentrations of test compounds were prepared in DMSO...	-
Beta-glucosidase	IC50	=	20.0	nM	7.7	Inhibition of beta-glucosidase derived from human peripheral blood mononuclear c...	30270003
Lysosomal acid glucosylceramidase	IC50	=	40.0	nM	7.4	Inhibition of human GCase assessed as reduction of 4-methylumbelliferone liberat...	35675756
Lysosomal acid glucosylceramidase	IC50	=	59.0	nM	7.23	Inhibition of GCase assessed as 4-methylumbelliferone release assay after 30 min...	17187079
Lysosomal acid glucosylceramidase	IC50	=	60.0	nM	7.22	Inhibition of human lysosomal beta-glucosidase	18595718
Lysosomal acid glucosylceramidase	IC50	=	63.0	nM	7.2	Inhibition of human lysosome beta-glucosidase assessed as production of 4-methyl...	21546253
Lysosomal acid glucosylceramidase	IC50	=	80.0	nM	7.1	Inhibition of glucocerebrosidase N370S mutant in spleen homogenates of patient w...	22606365
Unchecked	Ki	=	110.0	nM	6.96	Inhibition of sweet almond beta-glucosidase	21889350
Lactase/phlorizin hydrolase	IC50	=	120.0	nM	6.92	Inhibition of rat intestinal lactase assessed as production of p-nitrophenol by ...	21546253
Lysosomal acid glucosylceramidase	Ki	=	220.0	nM	6.66	Competitive inhibition of human recombinant imiglucerase using 4-MU-beta-D-Glu a...	-
Lysosomal acid glucosylceramidase	IC50	=	230.0	nM	6.64	Inhibition of recombinant GCase (unknown origin) using 4-methylumbelliferyl-beta...	36640928
Lysosomal acid glucosylceramidase	EC50	=	300.0	nM	6.52	Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell ...	36640928
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of rat intestinal cellobiase assessed as production of p-nitrophenol ...	21546253
Lysosomal acid glucosylceramidase	EC50	=	300.0	nM	6.52	Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells...	37866711
Lysosomal acid glucosylceramidase	EC50	=	390.0	nM	6.41	Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cell ...	36640928
Lysosomal acid glucosylceramidase	IC50	=	410.0	nM	6.39	Inhibition of GCase N370S GBA mutant in patient derived fibroblast cells using 4...	37866711

Literature References

PubMed	DOI	Target Context	# Activities
21250698	10.1021/jm1008902	Lysosomal acid glucosylceramidase	14
21546253	10.1016/j.bmc.2011.04.011	Unchecked	8
-	10.1039/C5MD00501A	Lysosomal acid glucosylceramidase	8
16970395	10.1021/jm060496g	Glycogen phosphorylase, muscle form	4
23363020	10.1021/jm301557k	Lysosomal acid glucosylceramidase	4
17187079	10.1038/nchembio850	Lysosomal acid glucosylceramidase	4
37866711	10.1016/j.bmcl.2023.129531	Lysosomal acid glucosylceramidase	4
36640928	10.1016/j.bmcl.2023.129130	Lysosomal acid glucosylceramidase	4
18595718	10.1016/j.bmc.2008.06.026	Lysosomal acid glucosylceramidase	3
30645117	10.1021/acs.jmedchem.8b01294	Lysosomal acid glucosylceramidase	3
30270003	10.1016/j.bmc.2018.09.023	Beta-galactosidase	2
18595718	10.1016/j.bmc.2008.06.026	Hepatocyte	2
18595718	10.1016/j.bmc.2008.06.026	Sucrase-isomaltase, intestinal	2
16970395	10.1021/jm060496g	Hepatocyte	2
21250698	10.1021/jm1008902	Unchecked	2
30270003	10.1016/j.bmc.2018.09.023	Unchecked	2
16970395	10.1021/jm060496g	Glycogen phosphorylase, liver form	2
22606365	10.1039/c1md00200g	Lysosomal acid glucosylceramidase	2
27598312	10.1021/acs.jmedchem.6b00930	Lysosomal acid glucosylceramidase	2
21546253	10.1016/j.bmc.2011.04.011	Sucrase-isomaltase, intestinal	2

Data from ChEMBL 36 via Core Engine