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Compound Detail

CHEMBL4751323

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CC(C)=CCC/C(C)=C\Cc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4751323
Phase Preclinical
Structure Type MOL
InChI Key ZBHUUXLHDOUMKM-IDUWFGFVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
6.11
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H26O4
MW 390.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 1.80

Activity Summary

IC50 1 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4200.0 nM 5.38 Inhibition of SARS-CoV N-terminal 6His-tagged TEV-fused papain-like protease exp... 32845145

Literature References

PubMed DOI Target Context # Activities
32845145 10.1021/acs.jmedchem.0c00626 Unchecked 1

Data from ChEMBL 36 via Core Engine