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Compound Detail

CHEMBL425723

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OC[C@H](NC[C@H]1NC[C@H](O)[C@@H]1O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425723
Phase Preclinical
Structure Type MOL
InChI Key OGMKEJTXCCFISS-MROQNXINSA-N
5
Targets
17
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

252.3
MW (Da)
-1.00
ALogP
5
HBA
5
HBD
84.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H20N2O3
MW 252.31
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.90

Activity Summary

Ki 9 meas. best 6.87
IC50 8 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-mannosidase
CHEMBL4193
 Ki 6.87 5.945 135.0 2
Unchecked
CHEMBL612545
 Ki 6.87 5.52 135.0 2
Alpha-mannosidase
CHEMBL4193
 IC50 6.16 5.25 700.0 2
Unchecked
CHEMBL612545
 IC50 6.16 5.13 700.0 2
Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase
CHEMBL2308
 Ki 4.77 4.77 16810.0 1
Lysosomal alpha-mannosidase
CHEMBL4059
 Ki 4.63 4.5 23300.0 3
Lysosomal alpha-mannosidase
CHEMBL4059
 IC50 4.6 4.4 25000.0 3
Alpha-mannosidase 2
CHEMBL4056
 Ki 4.57 4.57 26930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-mannosidase Ki = 135.0 nM 6.87 Binding affinity towards alpha-Mannosidase isolated from Jack bean 15974577
Unchecked Ki = 135.0 nM 6.87 Inhibition of jack bean alpha-mannosidase 18599296
Alpha-mannosidase IC50 = 700.0 nM 6.16 Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean 15974577
Unchecked IC50 = 700.0 nM 6.16 Inhibition of jack bean alpha-mannosidase 18599296
Alpha-mannosidase Ki = 9500.0 nM 5.02 Binding affinity towards alpha-Mannosidase isolated from Almond 15974577
Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase Ki = 16810.0 nM 4.77 Inhibition of human ER alpha mannosidase 1 23151473
Lysosomal alpha-mannosidase Ki = 23300.0 nM 4.63 Inhibition of alpha-mannosidase in human HCEC 18599296
Lysosomal alpha-mannosidase IC50 = 25000.0 nM 4.6 Inhibition of alpha-mannosidase in human HCEC 18599296
Alpha-mannosidase 2 Ki = 26930.0 nM 4.57 Inhibition of human golgi alpha mannosidase 2 23151473
Lysosomal alpha-mannosidase Ki = 32500.0 nM 4.49 Inhibition of alpha-mannosidase in human LN18 cells 18599296
Lysosomal alpha-mannosidase Ki = 41500.0 nM 4.38 Inhibition of alpha-mannosidase in human LNZ308 cells 18599296
Alpha-mannosidase IC50 = 46000.0 nM 4.34 Inhibition of alpha-Mannosidase isolated from almond 15974577
Lysosomal alpha-mannosidase IC50 = 50000.0 nM 4.3 Inhibition of alpha-mannosidase in human LNZ308 cells 18599296
Lysosomal alpha-mannosidase IC50 = 50000.0 nM 4.3 Inhibition of alpha-mannosidase in human LN18 cells 18599296
Unchecked Ki = 67000.0 nM 4.17 Inhibition of drosophila golgi alpha-mannosidase 2 18599296
Unchecked IC50 = 80000.0 nM 4.1 Inhibition of drosophila golgi alpha-mannosidase 2 18599296

Literature References

PubMed DOI Target Context # Activities
15974577 10.1021/jm0409019 NON-PROTEIN TARGET 18
15974577 10.1021/jm0409019 Alpha-mannosidase 6
18599296 10.1016/j.bmc.2008.06.021 Lysosomal alpha-mannosidase 6
18599296 10.1016/j.bmc.2008.06.021 Unchecked 4
23151473 10.1016/j.bmc.2012.10.011 Unchecked 2
23151473 10.1016/j.bmc.2012.10.011 Alpha-mannosidase 2 1
23151473 10.1016/j.bmc.2012.10.011 Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase 1

Data from ChEMBL 36 via Core Engine