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Compound Detail

CHEMBL4472700

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C=CCc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472700
Phase Preclinical
Structure Type MOL
InChI Key BVNKWNRETUIZFZ-XCLFUZPHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
4.35
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H26O6
MW 386.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.31

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 30000.0 nM 4.52 Antiviral activity against HCV JFH-1 infected in human Huh7.5.1 cells assessed a... 30485098

Literature References

PubMed DOI Target Context # Activities
30485098 10.1021/acs.jnatprod.8b00416 Huh7.5.1 1
30485098 10.1021/acs.jnatprod.8b00416 Hepatitis C virus 1
30485098 10.1021/acs.jnatprod.8b00416 Unchecked 1

Data from ChEMBL 36 via Core Engine