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Compound Detail

CHEMBL2207396

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O[C@@H]1CNC[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2207396
Phase Preclinical
Structure Type MOL
InChI Key JCZPOYAMKJFOLA-ZXZARUISSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

103.1
MW (Da)
-1.69
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C4H9NO2
MW 103.12
Aromatic Rings 0
Heavy Atoms 7
NP-Likeness 1.21

Activity Summary

IC50 5 meas.
Ki 3 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase
CHEMBL2308
 Ki 5.49 5.49 3240.0 1
Alpha-mannosidase
CHEMBL4193
 Ki 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase Ki = 3240.0 nM 5.49 Inhibition of human ER alpha mannosidase 1 23151473
Alpha-mannosidase Ki = 40000.0 nM 4.4 Inhibitory activity towards Alpha-mannosidase from Almond 11549453

Literature References

PubMed DOI Target Context # Activities
11549453 10.1016/s0960-894x(01)00477-2 Beta-galactosidase 5
11549453 10.1016/s0960-894x(01)00477-2 Unchecked 4
23151473 10.1016/j.bmc.2012.10.011 Unchecked 4
11549453 10.1016/s0960-894x(01)00477-2 Alpha-mannosidase 3
11549453 10.1016/s0960-894x(01)00477-2 Beta-glucosidase 2
11549468 10.1016/s0960-894x(01)00497-8 Tissue alpha-L-fucosidase 1
11549453 10.1016/s0960-894x(01)00477-2 Alpha-glucosidase 1
11549453 10.1016/s0960-894x(01)00477-2 Glucoamylase 1
11549453 10.1016/s0960-894x(01)00477-2 Glucoamylase 1 1
11549453 10.1016/s0960-894x(01)00477-2 Beta-glucosidase A 1
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