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Compound Detail

CHEMBL3093471

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CCOC(=O)CCc1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093471
Phase Preclinical
Structure Type MOL
InChI Key MHJZKZOOQLSKTN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

210.2
MW (Da)
1.59
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14O4
MW 210.23
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.57

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
2-heptyl-4(1H)-quinolone synthase PqsD
CHEMBL3559673
 IC50 4.85 4.85 14000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.67 4.67 21470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
2-heptyl-4(1H)-quinolone synthase PqsD IC50 = 14000.0 nM 4.85 Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia c... 25437621
NON-PROTEIN TARGET IC50 = 21470.0 nM 4.67 Antiviral activity against Influenza A virus (A/Vietnam/1194/2004(H5N1)) infecte... 24803363

Literature References

PubMed DOI Target Context # Activities
26260341 10.1016/j.bmc.2015.07.061 Human alphaherpesvirus 1 7
26260341 10.1016/j.bmc.2015.07.061 ADMET 2
26260341 10.1016/j.bmc.2015.07.061 Coxsackievirus B3 1
26260341 10.1016/j.bmc.2015.07.061 Vero 1
26260341 10.1016/j.bmc.2015.07.061 Cytomegalovirus 1
26260341 10.1016/j.bmc.2015.07.061 Human adenovirus 5 1
26260341 10.1016/j.bmc.2015.07.061 Human adenovirus 2 1
26260341 10.1016/j.bmc.2015.07.061 Human alphaherpesvirus 2 1
26260341 10.1016/j.bmc.2015.07.061 Echovirus E9 1
24216089 10.1016/j.bmc.2013.10.026 Influenza A virus 1
26260341 10.1016/j.bmc.2015.07.061 Human poliovirus 1 strain Sabin 1
25437621 10.1016/j.ejmech.2014.11.055 Unchecked 1
25437621 10.1016/j.ejmech.2014.11.055 2-heptyl-4(1H)-quinolone synthase PqsD 1
24803363 10.1016/j.bmcl.2014.04.057 NON-PROTEIN TARGET 1
24803363 10.1016/j.bmcl.2014.04.057 MDCK 1
24803363 10.1016/j.bmcl.2014.04.057 Unchecked 1
24216089 10.1016/j.bmc.2013.10.026 Radical scavenging activity 1

Data from ChEMBL 36 via Core Engine