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Compound Detail

CHEMBL1096406

ERYTHRIBYSSIN O
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CC(C)=CCc1c(O)ccc2c3c(oc12)-c1cc(C=O)c(O)cc1OC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096406
Name ERYTHRIBYSSIN O
Phase Preclinical
Structure Type MOL
InChI Key AGFXXWXSPAYWMF-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
4.72
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.53
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 C21H18O5
MW 350.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 1.87

Activity Summary

IC50 2 meas. best 6.46
Ki 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL1075100
 IC50 6.46 6.46 350.0 1
Sialidase
CHEMBL5189
 Ki 5.92 5.92 1210.0 1
Sialidase
CHEMBL5189
 IC50 5.88 5.88 1320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase IC50 = 350.0 nM 6.46 Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA ... 20363636
Sialidase Ki = 1210.0 nM 5.92 Noncompetitive inhibition of Clostridium perfringens neuraminidase 20363636
Sialidase IC50 = 1320.0 nM 5.88 Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-... 20363636

Literature References

PubMed DOI Target Context # Activities
20363636 10.1016/j.bmc.2010.03.005 Sialidase 11

Data from ChEMBL 36 via Core Engine