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Compound Detail

CHEMBL18028

5-OXO-ETE
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CCCCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18028
Name 5-OXO-ETE
Phase Preclinical
Structure Type MOL
InChI Key MEASLHGILYBXFO-XTDASVJISA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

318.5
MW (Da)
5.40
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H30O3
MW 318.46
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 1.60

Activity Summary

EC50 4 meas. best 8.4
IC50 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxoeicosanoid receptor 1
CHEMBL1628461
 IC50 8.52 8.52 3.0 1
Neutrophil
CHEMBL613710
 EC50 8.4 8.4 4.0 1
Oxoeicosanoid receptor 1
CHEMBL1628461
 EC50 8.15 7.3267 7.0 3
Polyunsaturated fatty acid lipoxygenase ALOX12
CHEMBL3687
 IC50 4.82 4.82 15000.0 1
Polyunsaturated fatty acid 5-lipoxygenase
CHEMBL312
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxoeicosanoid receptor 1 IC50 = 3.0 nM 8.52 Desensitization of 5-oxo-ETE receptor in indo-1-labeled human neutrophils assess... 21377873
Neutrophil EC50 = 4.0 nM 8.4 Induction of intracellular calcium level in indo-1-labeled human neutrophils cel... 21377873
Oxoeicosanoid receptor 1 EC50 = 7.0 nM 8.15 Agonist activity at 5-oxo-ETE receptor in human neutrophils assessed as stimulat... 21316960
Oxoeicosanoid receptor 1 EC50 = 67.0 nM 7.17 Agonist activity at OXE receptor (unknown origin) expressed in HEK293 cells co-e... -
Oxoeicosanoid receptor 1 EC50 = 220.0 nM 6.66 Agonist activity at human PK-tagged OXER1 expressed in CHOK1 cells assessed as E... 29866479
Polyunsaturated fatty acid lipoxygenase ALOX12 IC50 = 15000.0 nM 4.82 Inhibition of human platelet 12-lipoxygenase by UV-visible spectrophotometry 24924423
Polyunsaturated fatty acid 5-lipoxygenase IC50 = 18000.0 nM 4.75 In vitro inhibitory activity against 5-lipoxygenase from rat basophilic leukemia... 3599023

Literature References

PubMed DOI Target Context # Activities
21377873 10.1016/j.bmcl.2011.02.021 Oxoeicosanoid receptor 1 2
- 10.1039/C1MD00231G No relevant target 2
- 10.1039/C1MD00231G ADMET 2
24924423 10.1016/j.bmc.2014.05.025 Polyunsaturated fatty acid 5-lipoxygenase 2
24924423 10.1016/j.bmc.2014.05.025 Polyunsaturated fatty acid lipoxygenase ALOX15 2
29866479 10.1016/j.bmc.2018.05.036 Oxoeicosanoid receptor 1 2
3599023 10.1021/jm00390a010 Polyunsaturated fatty acid 5-lipoxygenase 1
21316960 10.1016/j.bmcl.2011.01.032 Oxoeicosanoid receptor 1 1
21377873 10.1016/j.bmcl.2011.02.021 Neutrophil 1
- 10.1039/C1MD00231G Oxoeicosanoid receptor 1 1
24924423 10.1016/j.bmc.2014.05.025 Unchecked 1
24924423 10.1016/j.bmc.2014.05.025 Polyunsaturated fatty acid lipoxygenase ALOX15B 1
24924423 10.1016/j.bmc.2014.05.025 Polyunsaturated fatty acid lipoxygenase ALOX12 1

Data from ChEMBL 36 via Core Engine