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Compound Detail

CHEMBL5595884

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CCCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595884
Phase Preclinical
Structure Type MOL
InChI Key PBBUXCOFEYBRAY-CBXLNBFDSA-N
Parent Compound CHEMBL6068974
Active Moiety CHEMBL6068974
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
0.93
ALogP
5
HBA
5
HBD
93.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H34ClNO4
MW 339.90
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 2.08

Activity Summary

IC50 8 meas. best 8.22
EC50 1 meas. best 4.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.22 5.598 6.0 5
Glucosylceramidase
CHEMBL1275219
 IC50 8.1 8.1 8.0 1
Lysosomal acid glucosylceramidase
CHEMBL2179
 IC50 5.47 5.47 3400.0 1
Alpha-glucosidase
CHEMBL5291954
 IC50 4.14 4.14 73000.0 1
MKN-45
CHEMBL614354
 EC50 4.01 4.01 97500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.0 nM 8.22 Inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycoside as s... 38878517
Glucosylceramidase IC50 = 8.0 nM 8.1 Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as sub... 38878517
Unchecked IC50 = 110.0 nM 6.96 Inhibition of almond beta-glucosidase using p-nitrophenyl glycoside as substrate... 38878517
Lysosomal acid glucosylceramidase IC50 = 3400.0 nM 5.47 Inhibition of human lysosome beta-glucosidase using p-nitrophenyl glycoside as s... 38878517
Unchecked IC50 = 44000.0 nM 4.36 Inhibition of snail beta-mannosidase using p-nitrophenyl glycoside as substrate ... 38878517
Unchecked IC50 = 49000.0 nM 4.31 Inhibition of Escherichia coli beta-glucuronidase using p-nitrophenyl glycoside ... 38878517
Alpha-glucosidase IC50 = 73000.0 nM 4.14 Inhibition of yeast alpha-glucosidase using p-nitrophenyl glycoside as substrate... 38878517
Unchecked IC50 = 72000.0 nM 4.14 Inhibition of Aspergillus niger amyloglucosidase using p-nitrophenyl glycoside a... 38878517
MKN-45 EC50 = 97500.0 nM 4.01 Antitumor activity against human MKN-45 cells assessed as inhibition of cell gro... 38878517

Literature References

PubMed DOI Target Context # Activities
38878517 10.1016/j.ejmech.2024.116570 Unchecked 9
38878517 10.1016/j.ejmech.2024.116570 Alpha-glucosidase 1
38878517 10.1016/j.ejmech.2024.116570 Acidic alpha-glucosidase 1
38878517 10.1016/j.ejmech.2024.116570 Glucosylceramidase 1
38878517 10.1016/j.ejmech.2024.116570 Alpha-galactosidase 1
38878517 10.1016/j.ejmech.2024.116570 Alpha-mannosidase 1
38878517 10.1016/j.ejmech.2024.116570 MKN-45 1
38878517 10.1016/j.ejmech.2024.116570 Lysosomal alpha-glucosidase 1
38878517 10.1016/j.ejmech.2024.116570 Lysosomal acid glucosylceramidase 1

Data from ChEMBL 36 via Core Engine