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Compound Detail

CHEMBL1944654

SHIKONOFURAN E
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CC(C)=CCC(OC(=O)C=C(C)C)c1coc(-c2cc(O)ccc2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1944654
Name SHIKONOFURAN E
Phase Preclinical
Structure Type MOL
InChI Key MIIXCJKPPPUPOJ-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
5.26
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O5
MW 356.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.96

Activity Summary

IC50 2 meas. best 6.7
Ki 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.3 7.3 50.0 1
Unchecked
CHEMBL612545
 IC50 6.7 5.64 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 50.0 nM 7.3 Reversible inhibition of Clostridium perfringens ATCC 10543 sialidase Nan1 c-ter... 22300884
Unchecked IC50 = 200.0 nM 6.7 Inhibition of Clostridium perfringens ATCC 10543 sialidase Nan1 c-terminal catal... 22300884
Unchecked IC50 = 26600.0 nM 4.58 Inhibition of alpha-glucosidase 22300884

Literature References

PubMed DOI Target Context # Activities
22300884 10.1016/j.bmc.2012.01.011 Unchecked 8
22300884 10.1016/j.bmc.2012.01.011 Neuraminidase 3

Data from ChEMBL 36 via Core Engine