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Compound Detail

CHEMBL5426064

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O=C1c2c(O)cc(O)cc2OC(c2cc(O)c(O)c(O)c2)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426064
Phase Preclinical
Structure Type MOL
InChI Key KJXSIXMJHKAJOD-GICMACPYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

320.2
MW (Da)
0.89
ALogP
8
HBA
6
HBD
147.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12O8
MW 320.25
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 2.27

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 1200.0 nM 5.92 Inhibition of N-terminal full length GST-tagged SARS-CoV-2 3CLpro expressed in E... 37244162

Literature References

PubMed DOI Target Context # Activities
37244162 10.1016/j.ejmech.2023.115491 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine