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Compound Detail

CHEMBL3792825

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COc1cc(/C=C/C(=O)NC(O)C(=O)c2ccc(O)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3792825
Phase Preclinical
Structure Type MOL
InChI Key QDAQTXSEIPFKEE-YCRREMRBSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)
1.44
ALogP
6
HBA
4
HBD
116.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO6
MW 343.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.52

Activity Summary

IC50 2 meas. best 4.8
Ki 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.0 5.0 10000.0 1
Unchecked
CHEMBL612545
 IC50 4.8 4.8 15800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 10000.0 nM 5.0 Mixed inhibition of SARS-CoV N-terminal 6His-tagged TEV-fused papain-like protea... 32845145
Unchecked IC50 = 15800.0 nM 4.8 Inhibition of SARS-CoV N-terminal 6His-tagged TEV-fused papain-like protease exp... 32845145

Literature References

PubMed DOI Target Context # Activities
26974386 10.1016/j.ejmech.2016.02.044 Unchecked 5
32845145 10.1021/acs.jmedchem.0c00626 Unchecked 2
26974386 10.1016/j.ejmech.2016.02.044 Beta-glucosidase 1
26974386 10.1016/j.ejmech.2016.02.044 Alpha amylase 1

Data from ChEMBL 36 via Core Engine