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Compound Detail

CHEMBL1946216

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

Basic Information

ChEMBL ID CHEMBL1946216
Name SHIKONOFURAN D
Phase Preclinical
Structure Type MOL
InChI Key CXGBJXJKCPQSQI-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
4.95
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.44
QED
0
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 C20H24O5
MW 344.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.94

Activity Summary

IC50 2 meas. best 6.0
Ki 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.68 6.68 210.0 1
Unchecked
CHEMBL612545
 IC50 6.0 5.21 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 210.0 nM 6.68 Reversible inhibition of Clostridium perfringens ATCC 10543 sialidase Nan1 c-ter... 22300884
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Clostridium perfringens ATCC 10543 sialidase Nan1 c-terminal catal... 22300884
Unchecked IC50 = 37800.0 nM 4.42 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