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Compound Detail

CHEMBL454849

ERYTHRABYSSIN I
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COc1ccc2c(c1CC=C(C)C)O[C@H]1c3ccc(O)cc3OC[C@@]21O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454849
Name ERYTHRABYSSIN I
Phase Preclinical
Structure Type MOL
InChI Key ZHPYEBFYLDGZKF-LEWJYISDSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.62
ALogP
5
HBA
2
HBD
68.2
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 C21H22O5
MW 354.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 2.55

Activity Summary

IC50 4 meas. best 5.64
Ki 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL5189
 Ki 6.51 6.51 310.0 1
Sialidase
CHEMBL5189
 IC50 5.64 5.64 2280.0 1
CCRF-CEM
CHEMBL382
 IC50 5.47 5.47 3360.0 1
CHO
CHEMBL613853
 IC50 5.4 5.4 4000.0 1
Sialidase
CHEMBL1075100
 IC50 4.66 4.66 22030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase Ki = 310.0 nM 6.51 Noncompetitive inhibition of Clostridium perfringens neuraminidase 20363636
Sialidase IC50 = 2280.0 nM 5.64 Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-... 20363636
CCRF-CEM IC50 = 3360.0 nM 5.47 Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... 28189086
CHO IC50 = 4000.0 nM 5.4 Cytotoxicity against p-glycoprotein overexpressing CHO cells 8277323
Sialidase IC50 = 22030.0 nM 4.66 Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA ... 20363636

Literature References

PubMed DOI Target Context # Activities
20363636 10.1016/j.bmc.2010.03.005 Sialidase 11
8277323 10.1021/np50100a028 Saccharomyces cerevisiae 4
8277323 10.1021/np50100a028 CHO 2
8277323 10.1021/np50100a028 P388 1
8254349 10.1021/np50099a012 Penicillium crustosum 1
8254349 10.1021/np50099a012 Mucor mucedo 1
8254349 10.1021/np50099a012 Cyberlindnera jadinii 1
8254349 10.1021/np50099a012 Saccharomyces cerevisiae 1
8254349 10.1021/np50099a012 Pseudomonas aeruginosa 1
8254349 10.1021/np50099a012 Escherichia coli 1
8254349 10.1021/np50099a012 Bacillus subtilis 1
8254349 10.1021/np50099a012 Staphylococcus aureus 1
19705860 10.1021/np900271m Estrogen receptor 1
19705860 10.1021/np900271m Estrogen receptor beta 1
19705860 10.1021/np900271m Unchecked 1
28189086 10.1016/j.ejmech.2017.01.023 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine