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Compound Detail

CHEMBL3596992

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COc1cc(/C=C/c2ccc(F)cc2)c(C(=O)O)c(O)c1CC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3596992
Phase Preclinical
Structure Type MOL
InChI Key UKWXNGQXYDESKD-VMPITWQZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.92
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.57
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 C21H21FO4
MW 356.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.93

Activity Summary

EC50 2 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.83 5.83 1490.0 1
Human coronavirus OC43
CHEMBL5209665
 EC50 4.89 4.89 12830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1490.0 nM 5.83 Antiviral activity against HCV subtype 2a J6/JFH/JC1 infected in human Huh7.5 ce... 27783522
Human coronavirus OC43 EC50 = 12830.0 nM 4.89 Antiviral activity against HCoV-OC43 infected in human NCI-H460 cells treated fo... 37813064

Literature References

PubMed DOI Target Context # Activities
26093280 10.1016/j.ejmech.2015.06.008 Staphylococcus aureus 10
38537513 10.1016/j.ejmech.2024.116339 Pseudomonas aeruginosa 7
27783522 10.1021/acs.jmedchem.6b01301 Unchecked 3
38537513 10.1016/j.ejmech.2024.116339 Klebsiella pneumoniae 2
38537513 10.1016/j.ejmech.2024.116339 Escherichia coli 2
26093280 10.1016/j.ejmech.2015.06.008 Bacillus subtilis 1
26093280 10.1016/j.ejmech.2015.06.008 Staphylococcus epidermidis 1
26093280 10.1016/j.ejmech.2015.06.008 Escherichia coli 1
26093280 10.1016/j.ejmech.2015.06.008 Proteus vulgaris 1
26093280 10.1016/j.ejmech.2015.06.008 Pseudomonas aeruginosa 1
38537513 10.1016/j.ejmech.2024.116339 Staphylococcus aureus 1
38537513 10.1016/j.ejmech.2024.116339 ADMET 1
38537513 10.1016/j.ejmech.2024.116339 No relevant target 1
37813064 10.1016/j.ejmech.2023.115831 NCI-H460 1
37813064 10.1016/j.ejmech.2023.115831 Human coronavirus OC43 1

Data from ChEMBL 36 via Core Engine