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Compound Detail

CHEMBL150755

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O=C(/C=C/c1ccccc1O)c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150755
Phase Preclinical
Structure Type MOL
InChI Key KSHCTKZLHCSARH-MDZDMXLPSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
2.99
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12O3
MW 240.26
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.27

Activity Summary

IC50 9 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neutrophil
CHEMBL613710
 IC50 5.85 5.825 1400.0 2
Beta-glucuronidase
CHEMBL2728
 IC50 5.8 5.8 1600.0 1
Unchecked
CHEMBL612545
 IC50 5.24 4.93 5800.0 3
PC-3
CHEMBL390
 IC50 4.99 4.99 10260.0 1
Cholinesterase
CHEMBL1914
 IC50 4.89 4.89 13000.0 1
Xanthine dehydrogenase/oxidase
CHEMBL3649
 IC50 4.06 4.06 87400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neutrophil IC50 = 1400.0 nM 5.85 Inhibition of fMLP/CB-stimulated release of lysozyme in rat neutrophils 17112640
Neutrophil IC50 = 1600.0 nM 5.8 Inhibition of fMLP/CB-stimulated release of beta-glucuronidase in rat neutrophil... 17112640
Beta-glucuronidase IC50 = 1600.0 nM 5.8 Inhibition of beta-glucuronidase (unknown origin) 31835168
Unchecked IC50 = 5800.0 nM 5.24 Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... 33006891
Unchecked IC50 = 5800.0 nM 5.24 Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... 33006891
PC-3 IC50 = 10260.0 nM 4.99 Antiproliferative activity against human PC3 cells after 72 hrs by CyQuant dye-b... 30482548
Cholinesterase IC50 = 13000.0 nM 4.89 Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated f... 24780600
Unchecked IC50 = 49400.0 nM 4.31 Inhibition of yeast alpha-glucosidase type 3 using p-nitrophenyl-alpha-D-glucopy... 24780600
Xanthine dehydrogenase/oxidase IC50 = 87400.0 nM 4.06 Inhibition of bovine milk xanthine oxidase pre-incubated for 30 mins followed by... 28655421

Literature References

PubMed DOI Target Context # Activities
22727643 10.1016/j.bmcl.2012.05.112 Staphylococcus aureus 10
20826087 10.1016/j.bmcl.2010.08.081 HT-29 3
17112640 10.1016/j.ejmech.2006.09.019 Neutrophil 2
28655421 10.1016/j.bmcl.2017.01.053 No relevant target 2
33006891 10.1021/acs.jnatprod.0c00728 Unchecked 2
9857096 10.1021/jm980424s Quinone oxidoreductase 1
20826087 10.1016/j.bmcl.2010.08.081 Nucleic Acid 1
24780600 10.1016/j.ejmech.2014.04.018 Unchecked 1
24780600 10.1016/j.ejmech.2014.04.018 Cholinesterase 1
28655421 10.1016/j.bmcl.2017.01.053 Xanthine dehydrogenase/oxidase 1
30482548 10.1016/j.bmc.2018.10.045 PC-3 1
30759340 10.1021/acs.jmedchem.8b01951 Protein disulfide-isomerase 1
31835168 10.1016/j.ejmech.2019.111921 Beta-glucuronidase 1
33006891 10.1021/acs.jnatprod.0c00728 Neutrophil 1

Data from ChEMBL 36 via Core Engine