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Compound Detail

CHEMBL464582

HISPAGLABRIDIN B
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CC1(C)C=Cc2c(ccc([C@@H]3COc4c(ccc5c4C=CC(C)(C)O5)C3)c2O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464582
Name HISPAGLABRIDIN B
Phase Preclinical
Structure Type MOL
InChI Key CJUFYKORDZSOLF-INIZCTEOSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
5.48
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.70
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H26O4
MW 390.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 2.09

Activity Summary

IC50 6 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.77 6.07 170.0 2
Neuraminidase
CHEMBL6135
 IC50 5.96 5.765 1110.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 170.0 nM 6.77 Inhibition of Clostridium perfringens neuraminidase by chemiluminescence based a... 24313801
Neuraminidase IC50 = 1110.0 nM 5.96 Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by ch... 24313801
Neuraminidase IC50 = 1200.0 nM 5.92 Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase... 24313801
Neuraminidase IC50 = 2310.0 nM 5.64 Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence bas... 24313801
Neuraminidase IC50 = 2850.0 nM 5.54 Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chem... 24313801
Unchecked IC50 = 4230.0 nM 5.37 Inhibition of Clostridium perfringens neuraminidase by fluorescence based assay 24313801

Literature References

PubMed DOI Target Context # Activities
24313801 10.1021/np400817j Neuraminidase 5
24313801 10.1021/np400817j Unchecked 2
24313801 10.1021/np400817j No relevant target 2
24313801 10.1021/np400817j Influenza A virus 2
28140583 10.1021/acs.jnatprod.6b00783 SW480 1
7381508 10.1021/np50008a004 Staphylococcus aureus 1
28140583 10.1021/acs.jnatprod.6b00783 MCF7 1
28140583 10.1021/acs.jnatprod.6b00783 A549 1
28140583 10.1021/acs.jnatprod.6b00783 HepG2 1
28140583 10.1021/acs.jnatprod.6b00783 Unchecked 1
28140583 10.1021/acs.jnatprod.6b00783 RAW264.7 1
28140583 10.1021/acs.jnatprod.6b00783 Nuclear factor erythroid 2-related factor 2 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosinase 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosine-protein phosphatase non-receptor type 1 1
24313801 10.1021/np400817j MDCK 1
7381508 10.1021/np50008a004 Candida albicans 1
7381508 10.1021/np50008a004 Mycolicibacterium smegmatis 1
7381508 10.1021/np50008a004 Klebsiella pneumoniae 1
7381508 10.1021/np50008a004 Salmonella enterica subsp. enterica serovar Gallinarum 1
7381508 10.1021/np50008a004 Escherichia coli 1

Data from ChEMBL 36 via Core Engine