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Compound Detail

CHEMBL596543

NAGSTATIN
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CC(=O)N[C@H]1c2nc(CC(=O)O)cn2[C@H](CO)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL596543
Name NAGSTATIN
Phase Preclinical
Structure Type MOL
InChI Key XPJWMTPRJTUTBX-CZULRBLNSA-N
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
-2.04
ALogP
7
HBA
5
HBD
144.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H17N3O6
MW 299.28
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.50

Activity Summary

Ki 7 meas. best 9.03
IC50 6 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytosolic endo-beta-N-acetylglucosaminidase
CHEMBL5172
 Ki 9.03 9.03 0.9 1
Unchecked
CHEMBL612545
 Ki 8.96 8.5167 1.1 6
Unchecked
CHEMBL612545
 IC50 8.77 8.184 1.7 5
Cytosolic endo-beta-N-acetylglucosaminidase
CHEMBL5172
 IC50 8.74 8.74 1.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytosolic endo-beta-N-acetylglucosaminidase Ki = 0.925 nM 9.03 Competitive inhibition of human placenta beta-N-acetylglucosaminidase by pNP-Glc... 19775896
Unchecked Ki = 1.1 nM 8.96 Competitive inhibition of Spodoptera litura beta-N-acetylglucosaminidase by pNP-... 19775896
Unchecked Ki = 1.41 nM 8.85 Competitive inhibition of jack bean beta-N-acetylglucosaminidase by pNP-GlcNAc s... 19775896
Unchecked Ki = 1.64 nM 8.79 Competitive inhibition of bovine kidney beta-N-acetylglucosaminidase by pNP-GlcN... 19775896
Unchecked IC50 = 1.71 nM 8.77 Inhibition of bovine kidney beta-N-acetylglucosaminidase by pNP-GlcNAc substrate... 19775896
Cytosolic endo-beta-N-acetylglucosaminidase IC50 = 1.83 nM 8.74 Inhibition of human placenta beta-N-acetylglucosaminidase by pNP-GlcNAc substrat... 19775896
Unchecked IC50 = 1.87 nM 8.73 Inhibition of jack bean beta-N-acetylglucosaminidase by pNP-GlcNAc substrate hyd... 19775896
Unchecked Ki = 4.0 nM 8.4 Inhibition of bovine N-acetyl-beta-D-glucosaminidase 18160285
Unchecked IC50 = 5.85 nM 8.23 Inhibition of Spodoptera litura beta-N-acetylglucosaminidase by pNP-GlcNAc subst... 19775896
Unchecked Ki = 8.11 nM 8.09 Competitive inhibition of Penicillium oxalicum beta-N-acetylglucosaminidase by p... 19775896
Unchecked Ki = 9.69 nM 8.01 Competitive inhibition of Aspergillus oryzae beta-N-acetylglucosaminidase by pNP... 19775896
Unchecked IC50 = 10.6 nM 7.97 Inhibition of Aspergillus oryzae beta-N-acetylglucosaminidase by pNP-GlcNAc subs... 19775896
Unchecked IC50 = 60.6 nM 7.22 Inhibition of Penicillium oxalicum beta-N-acetylglucosaminidase by pNP-GlcNAc su... 19775896

Literature References

PubMed DOI Target Context # Activities
19775896 10.1016/j.bmc.2009.08.052 Unchecked 10
19775896 10.1016/j.bmc.2009.08.052 Cytosolic endo-beta-N-acetylglucosaminidase 2
18160285 10.1016/j.bmcl.2007.11.118 Unchecked 1

Data from ChEMBL 36 via Core Engine