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Compound Detail

CHEMBL448733

METHYLINOSCAVIN D
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COc1cc(/C=C/c2cc3c(c(=O)o2)-c2cc(O)c(O)cc2C(OC)O3)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL448733
Name METHYLINOSCAVIN D
Phase Preclinical
Structure Type MOL
InChI Key UZQPGXYTBRUVFG-HWKANZROSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.64
ALogP
8
HBA
3
HBD
118.6
PSA (Ų)
0.56
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 C22H18O8
MW 410.38
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 1.52

Activity Summary

IC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.06 5.06 8700.0 1
Unchecked
CHEMBL612545
 IC50 4.39 4.39 40700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 8700.0 nM 5.06 ABTS radical scavenging activity 16908141
Unchecked IC50 = 40700.0 nM 4.39 Superoxide anion radical scavenging activity by xanthine/xanthine oxidase method 16908141

Literature References

PubMed DOI Target Context # Activities
16908141 10.1016/j.bmcl.2006.08.016 No relevant target 1
16908141 10.1016/j.bmcl.2006.08.016 NON-PROTEIN TARGET 1
16908141 10.1016/j.bmcl.2006.08.016 Unchecked 1

Data from ChEMBL 36 via Core Engine