Detailed information for compound 1929172

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.466 | Formula: C20H32O4
  • H donors: 0 H acceptors: 2 LogP: 5.96 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCC1=C(OC)C(=CC(=O)C1=O)OC
  • InChi: 1S/C20H32O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-19(22)17(21)15-18(23-2)20(16)24-3/h15H,4-14H2,1-3H3
  • InChiKey: ROJYDZSFBXLWIR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens macrophage expressed 1 Starlite/ChEMBL References
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni hypothetical protein Get druggable targets OG5_142184 All targets in OG5_142184
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus macrophage expressed protein Get druggable targets OG5_142184 All targets in OG5_142184
Schistosoma japonicum Macrophage-expressed gene 1 protein precursor, putative Get druggable targets OG5_142184 All targets in OG5_142184
Echinococcus multilocularis macrophage expressed protein Get druggable targets OG5_142184 All targets in OG5_142184
Schistosoma japonicum Macrophage-expressed gene 1 protein precursor, putative Get druggable targets OG5_142184 All targets in OG5_142184
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 1 1
Schistosoma mansoni hypothetical protein 0.012 0.4684 0.4684
Schistosoma mansoni lipoxygenase 0.0142 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 52.4 % Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as assessed as remaining PGE2 synthase activity at 10 uM after 15 mins using PGH2 substrate by RP-HPLC method ChEMBL. 25765759
Activity (binding) = 132.9 % Inhibition of 15-LOX-1 in human blood PMNL assessed as remaining activity by measuring 15-HETE synthesis at 10 uM ChEMBL. 25765759
Activity (binding) = 134.8 % Inhibition of 12-LOX in human blood PMNL assessed as remaining activity by measuring 12-HETE synthesis at 10 uM ChEMBL. 25765759
IC50 (binding) = 0.029 uM Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay ChEMBL. 25765759
IC50 (binding) = 0.13 uM Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay ChEMBL. 25765759
IC50 (binding) = 0.15 uM Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay ChEMBL. 25765759
IC50 (binding) > 10 uM Inhibition of mPGES1 in IL-1beta stimulated human A549 cell microsomal membranes assessed as reduction in PGE2 synthase activity after 15 mins using PGH2 substrate by RP-HPLC method ChEMBL. 25765759

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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