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Compound Detail

CHEMBL130640

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COc1cc(/C=C/C(=O)c2ccccc2O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130640
Phase Preclinical
Structure Type MOL
InChI Key NGQQEEYHKPKSER-SOFGYWHQSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
3.00
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H14O4
MW 270.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.53

Activity Summary

IC50 8 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.85 1000.0 2
Cyclooxygenase
CHEMBL2095157
 IC50 4.77 4.77 17000.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 4.77 4.77 17000.0 2
Streptococcus mutans
CHEMBL612426
 IC50 4.36 4.285 44000.0 2
Cyclooxygenase
CHEMBL2094253
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... 33006891
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of PMA-induce ROS/RNS generation in human neutrophils measured up to ... 33006891
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 17000.0 nM 4.77 In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined 8254620
Cyclooxygenase IC50 = 17000.0 nM 4.77 Inhibition of cyclooxygenase in rat RBL1 cells -
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 17000.0 nM 4.77 Inhibition of 5-lipoxygenase in rat RBL1 cells -
Streptococcus mutans IC50 = 44000.0 nM 4.36 Growth inhibition of Streptococcus mutans UA159 after 16 hrs 27371109
Streptococcus mutans IC50 = 61000.0 nM 4.21 Inhibition of biofilm formation of Streptococcus mutans UA159 after 16 hrs by cr... 27371109
Cyclooxygenase IC50 = 63000.0 nM 4.2 Inhibition of Prostaglandin G/H synthase activity in sheep seminal vesicle was d... 8254620

Literature References

PubMed DOI Target Context # Activities
27371109 10.1016/j.bmcl.2016.06.033 Streptococcus mutans 4
27210436 10.1016/j.bmcl.2016.05.013 Candida albicans 3
33006891 10.1021/acs.jnatprod.0c00728 Neutrophil 3
33006891 10.1021/acs.jnatprod.0c00728 Unchecked 2
8254620 10.1021/jm00076a019 Polyunsaturated fatty acid 5-lipoxygenase 1
8254620 10.1021/jm00076a019 Cyclooxygenase 1
8254620 10.1021/jm00076a019 Rattus norvegicus 1
- 10.1007/s00044-013-0745-7 Cyclooxygenase 1
- 10.1007/s00044-013-0745-7 Polyunsaturated fatty acid 5-lipoxygenase 1

Data from ChEMBL 36 via Core Engine