Compound Detail

CHEMBL1086996

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OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1086996
Phase	Preclinical
Structure Type	MOL
InChI Key	XVYLNHVEAOOEGI-CURLCGPBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.6

MW (Da)

1.15

ALogP

HBA

HBD

93.4

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 14 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-glucosidase CHEMBL3761	IC50	9.0	8.0133	1.0	3
Ceramide glucosyltransferase CHEMBL2063	IC50	7.0	6.91	100.0	2
Ceramide glucosyltransferase CHEMBL6013	IC50	7.0	7.0	100.0	2
Lysosomal acid glucosylceramidase CHEMBL2179	IC50	5.7	5.7	2000.0	2
Unchecked CHEMBL612545	IC50	5.7	5.7	2000.0	2

Parameter	Value	Units	Species
AUC	3300.0	ng.hr.mL-1	Rattus norvegicus
AUC	330.0	ng.hr.mL-1	Rattus norvegicus
Cmax	4024.55	nM	Rattus norvegicus
Cmax	402.45	nM	Rattus norvegicus
F	52.0	%	Rattus norvegicus
MRT	3.0	hr	Rattus norvegicus
T1/2	2.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-glucosidase	IC50	=	1.0	nM	9.0	Inhibition of GBA2 (unknown origin)	25250725
Beta-glucosidase	IC50	=	30.0	nM	7.52	Inhibition of recombinant GBA2 preincubated with compound for 30 mins using 4-me...	24900289
Beta-glucosidase	IC50	=	30.0	nM	7.52	Inhibition of glucosylceramidase 2 from spleen of patient with gaucher's disease...	24900342
Ceramide glucosyltransferase	IC50	=	100.0	nM	7.0	Inhibition of glucosylceramide synthase in mouse RAW cells preincubated with com...	24900289
Ceramide glucosyltransferase	IC50	=	100.0	nM	7.0	Inhibition of glucosylceramide synthase in mouse RAW cells preincubated for 15 m...	24900342
Ceramide glucosyltransferase	IC50	=	100.0	nM	7.0	Inhibition of glucosylceramide synthase (unknown origin) assessed as catabolism ...	25250725
Ceramide glucosyltransferase	IC50	=	150.0	nM	6.82	Inhibition of GCS by cell-based assay	20000679
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of GBA1 by HPLC	20000679
Lysosomal acid glucosylceramidase	IC50	=	2000.0	nM	5.7	Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-me...	24900289
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of recombinant glucosylceramidase 1 using 4-methylumbelliferyl-B-gluc...	24900342
Lysosomal acid glucosylceramidase	IC50	=	2000.0	nM	5.7	Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assesse...	25250725

PubMed	DOI	Target Context	# Activities
20000679	10.1021/jm901281m	Rattus norvegicus	11
20000679	10.1021/jm901281m	Mus musculus	4
24900289	10.1021/ml100192b	Lysosomal alpha-glucosidase	1
25250725	10.1021/jm501181z	Maltase-glucoamylase	1
24900342	10.1021/ml200050s	Beta-glucosidase	1
24900342	10.1021/ml200050s	Unchecked	1
24900342	10.1021/ml200050s	Ceramide glucosyltransferase	1
24900289	10.1021/ml100192b	Unchecked	1
24900289	10.1021/ml100192b	Ceramide glucosyltransferase	1
24900289	10.1021/ml100192b	Lysosomal acid glucosylceramidase	1
24900289	10.1021/ml100192b	Beta-glucosidase	1
24900289	10.1021/ml100192b	Sucrase-isomaltase	1
24900289	10.1021/ml100192b	Beta-galactosidase	1
20000679	10.1021/jm901281m	Ceramide glucosyltransferase	1
20000679	10.1021/jm901281m	Glycogen debranching enzyme	1
20000679	10.1021/jm901281m	Lysosomal alpha-glucosidase	1
20000679	10.1021/jm901281m	Beta-glucosidase	1
20000679	10.1021/jm901281m	Unchecked	1
20000679	10.1021/jm901281m	Lactase/phlorizin hydrolase	1
20000679	10.1021/jm901281m	Maltase-glucoamylase	1

Data from ChEMBL 36 via Core Engine