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

CHEMBL205945

DAVALLIALACTONE
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
CC1=CC(=O)[C@H](c2c(O)cc(/C=C/c3ccc(O)c(O)c3)oc2=O)[C@@H](c2ccc(O)c(O)c2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205945
Name DAVALLIALACTONE
Phase Preclinical
Structure Type MOL
InChI Key KYFXISLAEBFZFO-NJPHHMIOSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
3.67
ALogP
9
HBA
5
HBD
157.7
PSA (Ų)
0.36
QED
0
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 C25H20O9
MW 464.43
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 1.54

Activity Summary

IC50 10 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Radical scavenging activity
CHEMBL613712
 IC50 6.1 5.7825 800.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.55 5.55 2800.0 1
Liver microsomes
CHEMBL613694
 IC50 5.09 5.09 8200.0 1
Neuraminidase
CHEMBL6135
 IC50 4.85 4.73 14200.0 3
Influenza A virus
CHEMBL613740
 IC50 4.37 4.37 42800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Radical scavenging activity IC50 = 800.0 nM 6.1 ABTS radical scavenging activity 16488146
Radical scavenging activity IC50 = 1200.0 nM 5.92 Antioxidant activity assessed as DPPH radical scavenging activity 20708931
Radical scavenging activity IC50 = 2300.0 nM 5.64 Superoxide radical scavenging activity 16488146
NON-PROTEIN TARGET IC50 = 2800.0 nM 5.55 Antioxidant activity assessed as ABTS radical scavenging activity 20708931
Radical scavenging activity IC50 = 3400.0 nM 5.47 DPPH radical scavenging activity 16488146
Liver microsomes IC50 = 8200.0 nM 5.09 Antioxidant activity assessed as inhibition of rat liver microsomal lipid peroxi... 17279797
Neuraminidase IC50 = 14200.0 nM 4.85 Inhibition of recombinant Influenza A virus H1N1 neuraminidase 26077494
Neuraminidase IC50 = 21100.0 nM 4.68 Inhibition of recombinant Influenza A virus H3N2 neuraminidase 26077494
Neuraminidase IC50 = 21800.0 nM 4.66 Inhibition of recombinant Influenza A virus H5N1 neuraminidase 26077494
Influenza A virus IC50 = 42800.0 nM 4.37 Antiviral activity against Influenza A virus H1N1 infected in MDCK cells assesse... 26077494

Literature References

PubMed DOI Target Context # Activities
23025331 10.1021/np300099a Mus musculus 16
26077494 10.1016/j.bmcl.2015.05.081 Neuraminidase 7
16488146 10.1016/j.bmcl.2006.01.121 Radical scavenging activity 3
20708931 10.1016/j.bmcl.2010.07.093 NON-PROTEIN TARGET 3
17279797 10.1021/np060476h ADMET 2
26077494 10.1016/j.bmcl.2015.05.081 Influenza A virus 2
17279797 10.1021/np060476h A549 1
17279797 10.1021/np060476h HCT-8 1
17279797 10.1021/np060476h Liver microsomes 1
20708931 10.1016/j.bmcl.2010.07.093 Radical scavenging activity 1
26077494 10.1016/j.bmcl.2015.05.081 No relevant target 1
26077494 10.1016/j.bmcl.2015.05.081 MDCK 1
26077494 10.1016/j.bmcl.2015.05.081 ADMET 1

Data from ChEMBL 36 via Core Engine