Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL464581

HISPAGLABRIDIN A
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)=CCc1c(O)ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464581
Name HISPAGLABRIDIN A
Phase Preclinical
Structure Type MOL
InChI Key HZHXMXSXYQCAIG-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.51
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.68
QED
1
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 C25H28O4
MW 392.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 2.75

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 5000.0 nM 5.3 Inhibition of recombinant human PTP1B using pNPP as substrate after 30 mins 28140583

Literature References

PubMed DOI Target Context # Activities
28140583 10.1021/acs.jnatprod.6b00783 Tyrosine-protein phosphatase non-receptor type 1 3
7381508 10.1021/np50008a004 Staphylococcus aureus 1
7381508 10.1021/np50008a004 Escherichia coli 1
7381508 10.1021/np50008a004 Salmonella enterica subsp. enterica serovar Gallinarum 1
7381508 10.1021/np50008a004 Klebsiella pneumoniae 1
7381508 10.1021/np50008a004 Mycolicibacterium smegmatis 1
7381508 10.1021/np50008a004 Candida albicans 1
28140583 10.1021/acs.jnatprod.6b00783 Tyrosinase 1
28140583 10.1021/acs.jnatprod.6b00783 Nuclear factor erythroid 2-related factor 2 1
28140583 10.1021/acs.jnatprod.6b00783 RAW264.7 1
28140583 10.1021/acs.jnatprod.6b00783 Unchecked 1
28140583 10.1021/acs.jnatprod.6b00783 HepG2 1
28140583 10.1021/acs.jnatprod.6b00783 A549 1
28140583 10.1021/acs.jnatprod.6b00783 MCF7 1
28140583 10.1021/acs.jnatprod.6b00783 SW480 1

Data from ChEMBL 36 via Core Engine