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

CHEMBL239559

ISOORIENTIN
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
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239559
Name ISOORIENTIN
Phase Preclinical
Structure Type MOL
InChI Key ODBRNZZJSYPIDI-VJXVFPJBSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
-0.20
ALogP
11
HBA
8
HBD
201.3
PSA (Ų)
0.25
QED
2
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 C21H20O11
MW 448.38
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 2.03

Activity Summary

IC50 3 meas. best 5.72
EC50 1 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member B1
CHEMBL1900
 IC50 5.72 5.72 1910.0 1
SH-SY5Y
CHEMBL614910
 EC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member B1 IC50 = 1910.0 nM 5.72 Inhibition of aldose reductase (unknown origin) -
SH-SY5Y EC50 = 47000.0 nM 4.33 Neuroprotective activity against human SH-SY5Y cells pretreated for 1 hr followe... 35390715

Literature References

PubMed DOI Target Context # Activities
21080643 10.1021/np100255u HepG2 4
9287421 10.1021/np970011e Platelet 4
9287421 10.1021/np970011e Aorta 3
21194938 10.1016/j.bmcl.2010.12.025 NON-PROTEIN TARGET 2
17027268 10.1016/j.bmcl.2006.09.051 Candida parapsilosis 1
29763806 10.1016/j.ejmech.2018.05.004 Glycogen synthase kinase-3 beta 1
21194938 10.1016/j.bmcl.2010.12.025 No relevant target 1
20863141 10.1021/np100220g No relevant target 1
20863141 10.1021/np100220g NON-PROTEIN TARGET 1
19596573 10.1016/j.bmcl.2009.06.074 Osteoblast 1
3379415 10.1021/np50056a030 Xanthine dehydrogenase/oxidase 1
17027268 10.1016/j.bmcl.2006.09.051 Enterococcus faecalis 1
17027268 10.1016/j.bmcl.2006.09.051 Aspergillus fumigatus 1
17027268 10.1016/j.bmcl.2006.09.051 Trichophyton benhamiae 1
17027268 10.1016/j.bmcl.2006.09.051 Sporothrix schenckii 1
17027268 10.1016/j.bmcl.2006.09.051 Cryptococcus neoformans 1
17027268 10.1016/j.bmcl.2006.09.051 Candida albicans 1
17027268 10.1016/j.bmcl.2006.09.051 Staphylococcus aureus 1
17027268 10.1016/j.bmcl.2006.09.051 Pseudomonas aeruginosa 1
17027268 10.1016/j.bmcl.2006.09.051 Escherichia coli 1

Data from ChEMBL 36 via Core Engine