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Compound Detail

CHEMBL3621532

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O=C1CC[C@]2(CO)[C@@H](O)[C@H](O)[C@@H](O)CN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3621532
Phase Preclinical
Structure Type MOL
InChI Key YZZBTVIUKPMJNE-VHKYIWFCSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

217.2
MW (Da)
-2.56
ALogP
5
HBA
4
HBD
101.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H15NO5
MW 217.22
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 1.28

Activity Summary

IC50 4 meas. best 7.25
Ki 4 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-mannosidase
CHEMBL3392945
 Ki 7.46 7.46 35.0 1
Alpha-mannosidase
CHEMBL3392945
 IC50 7.25 7.25 56.0 1
Beta-galactosidase
CHEMBL3482
 Ki 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 Ki 6.48 5.72 330.0 2
Unchecked
CHEMBL612545
 IC50 6.38 5.52 420.0 2
Beta-galactosidase
CHEMBL3482
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-mannosidase Ki = 35.0 nM 7.46 Inhibition of jack bean alpha-mannosidase using 10 mM p-nitrophenyl-alpha-D-mann... 26375725
Alpha-mannosidase IC50 = 56.0 nM 7.25 Inhibition of jack bean alpha-mannosidase using 10 mM p-nitrophenyl-alpha-D-mann... 26375725
Beta-galactosidase Ki = 200.0 nM 6.7 Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-g... 26375725
Unchecked Ki = 330.0 nM 6.48 Inhibition of aspergillus niger alpha-galactosidase using 10 mM p-nitrophenyl-al... 26375725
Unchecked IC50 = 420.0 nM 6.38 Inhibition of aspergillus niger alpha-galactosidase using 10 mM p-nitrophenyl-al... 26375725
Beta-galactosidase IC50 = 800.0 nM 6.1 Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-g... 26375725
Unchecked Ki = 11000.0 nM 4.96 Inhibition of bovine liver beta-glucosidase using 10 mM p-nitrophenyl-alpha-D-gl... 26375725
Unchecked IC50 = 22000.0 nM 4.66 Inhibition of bovine liver beta-glucosidase using 10 mM p-nitrophenyl-alpha-D-gl... 26375725

Literature References

PubMed DOI Target Context # Activities
26375725 10.1021/acs.jmedchem.5b00951 NON-PROTEIN TARGET 6
26375725 10.1021/acs.jmedchem.5b00951 Unchecked 5
26375725 10.1021/acs.jmedchem.5b00951 Splenocyte 3
26375725 10.1021/acs.jmedchem.5b00951 Alpha-mannosidase 2
26375725 10.1021/acs.jmedchem.5b00951 Beta-galactosidase 2
26375725 10.1021/acs.jmedchem.5b00951 ADMET 1

Data from ChEMBL 36 via Core Engine