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Compound Detail

CHEMBL2164231

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CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164231
Phase Preclinical
Structure Type MOL
InChI Key HPEXWAJKACHIOK-DUDGHPDOSA-N
Parent Compound CHEMBL2219896
Active Moiety CHEMBL2219896
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

431.7
MW (Da)
3.29
ALogP
6
HBA
5
HBD
102.2
PSA (Ų)
0.21
QED
0
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H50ClNO5
MW 468.12
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 0.70

Activity Summary

IC50 5 meas. best 8.4
Ki 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lysosomal acid glucosylceramidase
CHEMBL2179
 Ki 9.0 9.0 1.0 2
Lysosomal acid glucosylceramidase
CHEMBL2179
 IC50 8.4 8.354 4.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lysosomal acid glucosylceramidase Ki = 1.0 nM 9.0 Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-g... 22512696
Lysosomal acid glucosylceramidase Ki = 1.0 nM 9.0 Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-g... 22512696
Lysosomal acid glucosylceramidase IC50 = 4.0 nM 8.4 Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... 22512696
Lysosomal acid glucosylceramidase IC50 = 4.0 nM 8.4 Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... 22512696
Lysosomal acid glucosylceramidase IC50 = 4.3 nM 8.37 Inhibition of lysosomal beta-glucosidase in human fibroblast using 4-methylumbel... 22512696
Lysosomal acid glucosylceramidase IC50 = 5.0 nM 8.3 Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... 22512696
Lysosomal acid glucosylceramidase IC50 = 5.0 nM 8.3 Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-be... 22512696

Literature References

PubMed DOI Target Context # Activities
22512696 10.1021/jm300342q Lysosomal acid glucosylceramidase 9
22512696 10.1021/jm300342q Unchecked 5
22512696 10.1021/jm300342q ADMET 2
22512696 10.1021/jm300342q Ceramide glucosyltransferase 2
22512696 10.1021/jm300342q Beta-galactosidase 2
22512696 10.1021/jm300342q Alpha-galactosidase 1
22512696 10.1021/jm300342q Non-lysosomal glucosylceramidase 1
22512696 10.1021/jm300342q Alpha-galactosidase A 1
22512696 10.1021/jm300342q Lysosomal alpha-glucosidase 1

Data from ChEMBL 36 via Core Engine