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Compound Detail

CHEMBL578403

(-)-LICARIN B
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C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc3c(c1)OCO3)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578403
Name (-)-LICARIN B
Phase Preclinical
Structure Type MOL
InChI Key DMMQXURQRMNSBM-NSWCWGQASA-N
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
4.69
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.82
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 C20H20O4
MW 324.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.55

Activity Summary

IC50 10 meas. best 5.82
Ki 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase A
CHEMBL4105839
 Ki 5.89 5.89 1300.0 1
Sialidase A
CHEMBL4105839
 IC50 5.82 5.82 1500.0 1
Unchecked
CHEMBL612545
 Ki 4.92 4.895 12100.0 2
Unchecked
CHEMBL612545
 IC50 4.85 4.7333 14000.0 3
Prostaglandin G/H synthase 2
CHEMBL4102
 IC50 4.59 4.59 25600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.3 4.28 50600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase A Ki = 1300.0 nM 5.89 Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanA using 4-met... 28551100
Sialidase A IC50 = 1500.0 nM 5.82 Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl... 28551100
Unchecked Ki = 12100.0 nM 4.92 Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanC using 4-met... 28551100
Unchecked Ki = 13500.0 nM 4.87 Noncompetitive inhibition of Streptococcus pneumoniae sialidase NanB using 4-met... 28551100
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of Streptococcus pneumoniae sialidase NanB using 4-methylumbelliferyl... 28551100
Unchecked IC50 = 14300.0 nM 4.84 Inhibition of potato LOX-5 assessed as inhibition of hydroperoxide production af... 19880317
Prostaglandin G/H synthase 2 IC50 = 25600.0 nM 4.59 Inhibition of ovine COX-2 assessed as inhibition of transformation of AA to PGH2... 19880317
Unchecked IC50 = 30700.0 nM 4.51 Inhibition of Streptococcus pneumoniae sialidase NanC using 4-methylumbelliferyl... 28551100
NON-PROTEIN TARGET IC50 = 50600.0 nM 4.3 Antiplatelet activity against New Zealand white rabbit platelets assessed as inh... 24387347
NON-PROTEIN TARGET IC50 = 54600.0 nM 4.26 Antiplatelet activity in rabbit platelets assessed as inhibition of adenosin 5'-... 19880317

Literature References

PubMed DOI Target Context # Activities
28551100 10.1016/j.bmcl.2017.05.055 Unchecked 6
24387347 10.1021/np400772h NON-PROTEIN TARGET 4
19880317 10.1016/j.bmcl.2009.10.069 NON-PROTEIN TARGET 3
28551100 10.1016/j.bmcl.2017.05.055 Sialidase A 3
19880317 10.1016/j.bmcl.2009.10.069 Unchecked 2
19880317 10.1016/j.bmcl.2009.10.069 Prostaglandin G/H synthase 1 1
19880317 10.1016/j.bmcl.2009.10.069 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine