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Compound Detail

CHEMBL455372

ERYBRAEDIN C
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CC(C)=CCc1cc2c(cc1O)OC[C@H]1c3ccc(O)c(CC=C(C)C)c3O[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455372
Name ERYBRAEDIN C
Phase Preclinical
Structure Type MOL
InChI Key LDKAMVCGTURXMH-CPJSRVTESA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.72
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.65
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H28O4
MW 392.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 2.42

Activity Summary

IC50 3 meas. best 5.7
Ki 1 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.48 2000.0 2
Sialidase
CHEMBL5189
 Ki 5.56 5.56 2730.0 1
Sialidase
CHEMBL5189
 IC50 5.47 5.47 3350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of melanin synthesis in NHEM cells assessed as [14C]thiouracil incorp... 19132934
Sialidase Ki = 2730.0 nM 5.56 Non-competitive inhibition of Clostridium perfringens neuraminidase using 4-meth... 21911291
Sialidase IC50 = 3350.0 nM 5.47 Inhibition of Clostridium perfringens neuraminidase using 4-methylumbelliferyl-a... 21911291
Unchecked IC50 = 5500.0 nM 5.26 Inhibition of melanin synthesis in NHEM after 24 hrs by liquid scintillation 19102656

Literature References

PubMed DOI Target Context # Activities
21911291 10.1016/j.bmcl.2011.08.046 Sialidase 3
19836230 10.1016/j.bmcl.2009.09.108 MCF7 3
36938984 10.1021/acs.jnatprod.2c00909 Unchecked 2
19102656 10.1021/np800535g Unchecked 1
28189086 10.1016/j.ejmech.2017.01.023 Streptococcus agalactiae 1
28189086 10.1016/j.ejmech.2017.01.023 Mycobacterium tuberculosis 1
28189086 10.1016/j.ejmech.2017.01.023 Plasmodium falciparum 1
36938984 10.1021/acs.jnatprod.2c00909 ARPE-19 1
19836230 10.1016/j.bmcl.2009.09.108 MDA-MB-231 1
19836230 10.1016/j.bmcl.2009.09.108 Tyrosine-protein phosphatase non-receptor type 1 1
19102656 10.1021/np800535g ADMET 1
8254349 10.1021/np50099a012 Penicillium crustosum 1
19132934 10.1021/np800395j ADMET 1
19132934 10.1021/np800395j Unchecked 1
8254349 10.1021/np50099a012 Staphylococcus aureus 1
8254349 10.1021/np50099a012 Bacillus subtilis 1
8254349 10.1021/np50099a012 Escherichia coli 1
8254349 10.1021/np50099a012 Pseudomonas aeruginosa 1
8254349 10.1021/np50099a012 Saccharomyces cerevisiae 1
8254349 10.1021/np50099a012 Cyberlindnera jadinii 1

Data from ChEMBL 36 via Core Engine