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Compound Detail

CHEMBL599764

ISOLIQUIRITIN APIOSIDE
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O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2OC[C@@](O)(CO)[C@@H]2O)cc1)c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599764
Name ISOLIQUIRITIN APIOSIDE
Phase Preclinical
Structure Type MOL
InChI Key VMMVZVPAYFZNBM-SXSJKRSNSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

550.5
MW (Da)
-1.36
ALogP
13
HBA
8
HBD
215.8
PSA (Ų)
0.13
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H30O13
MW 550.51
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 1.95

Activity Summary

IC50 1 meas. best 4.89
Ki 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.89 4.89 12900.0 1
Unchecked
CHEMBL612545
 Ki 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12900.0 nM 4.89 Inhibition of Spanish flu (A/Bervig_Mission/1/18) neuraminidase 20064716
Unchecked Ki = 14200.0 nM 4.85 Inhibition of Spanish flu (A/Bervig_Mission/1/18) neuraminidase by noncompetitiv... 20064716

Literature References

PubMed DOI Target Context # Activities
20064716 10.1016/j.bmcl.2009.12.106 Unchecked 2

Data from ChEMBL 36 via Core Engine