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Compound Detail

CHEMBL4779577

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COc1cc(/C=C/c2cccc(C)c2)c(C(=O)O)c(O)c1CC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4779577
Phase Preclinical
Structure Type MOL
InChI Key YVPPAJUNOZCFJZ-MDZDMXLPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
5.09
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24O4
MW 352.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.03

Activity Summary

EC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.71 5.71 1950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1950.0 nM 5.71 Antiviral activity against HCV subtype 2a J6/JFH/JC1 infected in human Huh7.5 ce... 27783522

Literature References

PubMed DOI Target Context # Activities
27783522 10.1021/acs.jmedchem.6b01301 Unchecked 3

Data from ChEMBL 36 via Core Engine