Compound Detail

CHEMBL2164031

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

OCCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2164031
Phase	Preclinical
Structure Type	MOL
InChI Key	VGMIDHGCFLZJGW-BDHVOXNPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.7

MW (Da)

3.37

ALogP

HBA

HBD

111.7

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 4.94

Ki 1 meas. best 4.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lysosomal acid glucosylceramidase CHEMBL2179	IC50	4.94	4.94	11400.0	1
Unchecked CHEMBL612545	Ki	4.92	4.92	12000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lysosomal acid glucosylceramidase	IC50	=	11400.0	nM	4.94	Inhibition of beta-glucocerebrosidase in human fibroblast lysate using 4-methylu...	22762530
Unchecked	Ki	=	12000.0	nM	4.92	Competitive inhibition of bovine beta-glucosidase isolated from liver after 10 t...	22762530

PubMed	DOI	Target Context	# Activities
22762530	10.1021/jm3006178	Unchecked	10
22762530	10.1021/jm3006178	Lysosomal acid glucosylceramidase	7
22762530	10.1021/jm3006178	ADMET	4
25461326	10.1016/j.ejmech.2014.11.002	ADMET	3
22762530	10.1021/jm3006178	Beta-galactosidase	2
25461326	10.1016/j.ejmech.2014.11.002	Lysosomal acid glucosylceramidase	2
22762530	10.1021/jm3006178	Lysosomal alpha-glucosidase	1
22762530	10.1021/jm3006178	Alpha-galactosidase	1
22762530	10.1021/jm3006178	Uncharacterized protein	1

Data from ChEMBL 36 via Core Engine