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Compound Detail

CHEMBL1230107

CASUARINE
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OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@@H](O)CN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1230107
Name CASUARINE
Phase Preclinical
Structure Type MOL
InChI Key AXTGOJVKRHFYBT-XAZAIFFQSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

205.2
MW (Da)
-3.51
ALogP
6
HBA
5
HBD
104.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C8H15NO5
MW 205.21
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.97

Activity Summary

IC50 11 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 5.3186 700.0 7
Alpha-mannosidase
CHEMBL3392945
 IC50 4.29 4.29 51000.0 1
Alpha-glucosidase
CHEMBL5291954
 IC50 4.15 4.15 71000.0 1
Tissue alpha-L-fucosidase
CHEMBL3545
 IC50 4.09 4.09 82000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 700.0 nM 6.16 Inhibition of fungi maltase 31927314
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of rice alpha-glucosidase 31927314
Unchecked IC50 = 3100.0 nM 5.51 Inhibition of rat intestinal maltase 36332547
Unchecked IC50 = 6300.0 nM 5.2 Inhibition of Aspergillus niger amyloglucosidase 36332547
Unchecked IC50 = 6295.06 nM 5.2 Inhibition of Aspergillus niger amyloglucosidase using p-nitrophenyl glycoside a... 36332547
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of rice alpha-glucosidase 36332547
Unchecked IC50 = 41120.0 nM 4.39 Inhibition of Saccharomyces cerevisiae alpha-glucosidase using PNPG as substrate... 31927314
Alpha-mannosidase IC50 = 51000.0 nM 4.29 Inhibition of jack bean alpha-mannosidase using PNPG as substrate incubated for ... 31927314
Alpha-glucosidase IC50 = 71000.0 nM 4.15 Inhibition of yeast alpha-glucosidase 36332547
Tissue alpha-L-fucosidase IC50 = 82000.0 nM 4.09 Inhibition of bovine kidney alpha-fucosidase using PNPG as substrate incubated f... 31927314

Literature References

PubMed DOI Target Context # Activities
36332547 10.1016/j.ejmech.2022.114852 Unchecked 12
31927314 10.1016/j.ejmech.2020.112034 Unchecked 3
31927314 10.1016/j.ejmech.2020.112034 Tissue alpha-L-fucosidase 1
31927314 10.1016/j.ejmech.2020.112034 Alpha-mannosidase 1
36332547 10.1016/j.ejmech.2022.114852 Alpha-glucosidase 1
36332547 10.1016/j.ejmech.2022.114852 Alpha-galactosidase 1
36332547 10.1016/j.ejmech.2022.114852 Alpha-mannosidase 1
36332547 10.1016/j.ejmech.2022.114852 Tissue alpha-L-fucosidase 1

Data from ChEMBL 36 via Core Engine