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Compound Detail

CHEMBL593689

POCHONICINE
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CC(=O)NC[C@H]1[C@H](O)[C@H](O)[C@@H]2[C@H](O)C[C@@H](CO)N21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL593689
Name POCHONICINE
Phase Preclinical
Structure Type MOL
InChI Key MQMFKTWPMVRWJQ-OJHQEIPXSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
-2.98
ALogP
6
HBA
5
HBD
113.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H20N2O5
MW 260.29
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 1.40

Activity Summary

IC50 6 meas. best 9.54
Ki 6 meas. best 9.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.79 8.45 0.2 5
Unchecked
CHEMBL612545
 IC50 9.54 8.36 0.3 5
Cytosolic endo-beta-N-acetylglucosaminidase
CHEMBL5172
 Ki 8.9 8.9 1.2 1
Cytosolic endo-beta-N-acetylglucosaminidase
CHEMBL5172
 IC50 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.162 nM 9.79 Competitive inhibition of jack bean beta-N-acetylglucosaminidase by pNP-GlcNAc s... 19775896
Unchecked IC50 = 0.288 nM 9.54 Inhibition of jack bean beta-N-acetylglucosaminidase by pNP-GlcNAc substrate hyd... 19775896
Unchecked Ki = 1.04 nM 8.98 Noncompetitive inhibition of bovine kidney beta-N-acetylglucosaminidase by pNP-G... 19775896
Unchecked IC50 = 1.06 nM 8.97 Inhibition of bovine kidney beta-N-acetylglucosaminidase by pNP-GlcNAc substrate... 19775896
Cytosolic endo-beta-N-acetylglucosaminidase Ki = 1.25 nM 8.9 Mixed type inhibition of human placenta beta-N-acetylglucosaminidase by pNP-GlcN... 19775896
Unchecked Ki = 1.77 nM 8.75 Competitive inhibition of Spodoptera litura beta-N-acetylglucosaminidase by pNP-... 19775896
Cytosolic endo-beta-N-acetylglucosaminidase IC50 = 2.39 nM 8.62 Inhibition of human placenta beta-N-acetylglucosaminidase by pNP-GlcNAc substrat... 19775896
Unchecked IC50 = 5.96 nM 8.22 Inhibition of Spodoptera litura beta-N-acetylglucosaminidase by pNP-GlcNAc subst... 19775896
Unchecked Ki = 13.2 nM 7.88 Mixed type inhibition of Penicillium oxalicum beta-N-acetylglucosaminidase by pN... 19775896
Unchecked IC50 = 20.3 nM 7.69 Inhibition of Aspergillus oryzae beta-N-acetylglucosaminidase by pNP-GlcNAc subs... 19775896
Unchecked IC50 = 42.1 nM 7.38 Inhibition of Penicillium oxalicum beta-N-acetylglucosaminidase by pNP-GlcNAc su... 19775896
Unchecked Ki = 141.0 nM 6.85 Noncompetitive inhibition of Aspergillus oryzae beta-N-acetylglucosaminidase by ... 19775896

Literature References

PubMed DOI Target Context # Activities
19775896 10.1016/j.bmc.2009.08.052 Unchecked 13
19775896 10.1016/j.bmc.2009.08.052 Cytosolic endo-beta-N-acetylglucosaminidase 2

Data from ChEMBL 36 via Core Engine