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Compound Detail

CHEMBL600808

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COc1cccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600808
Phase Preclinical
Structure Type MOL
InChI Key UPRGIBHRXBMAPV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
5.75
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18O5
MW 410.43
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus IC50 = 110.0 nM 6.96 Antiviral activity against human influenza A virus A/WSN/33 (H1N1) in MDCK cells... 20092255

Literature References

PubMed DOI Target Context # Activities
20092255 10.1021/jm901570x Influenza A virus 1
20092255 10.1021/jm901570x MDCK 1

Data from ChEMBL 36 via Core Engine