Detailed information for compound 223538

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.55 | Formula: C31H28O6
  • H donors: 1 H acceptors: 2 LogP: 4.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1c2COC(=O)c2cc2c1ccc(c2)OCc1cccc(c1)C1(O)CCOCC1
  • InChi: 1S/C31H28O6/c1-34-24-7-5-21(6-8-24)29-26-10-9-25(16-22(26)17-27-28(29)19-37-30(27)32)36-18-20-3-2-4-23(15-20)31(33)11-13-35-14-12-31/h2-10,15-17,33H,11-14,18-19H2,1H3
  • InChiKey: SNEDIJUSYIMLHJ-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 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 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
Echinococcus granulosus arachidonate 5 lipoxygenase 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
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
Schistosoma mansoni lipoxygenase 0.0142 0.0659 0.0659
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.1046 1 1
Trypanosoma cruzi Replication factor A protein 1 0.0502 0.437 0.5
Schistosoma mansoni replication factor A 1 rfa1 0.1046 1 1
Toxoplasma gondii OB-fold nucleic acid binding domain-containing protein 0.0263 0.1905 0.3907
Entamoeba histolytica replication factor A, putative 0.0101 0.0236 0.0007
Plasmodium falciparum replication protein A1, large subunit 0.0502 0.437 0.5
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.0659 0.0659
Loa Loa (eye worm) BRCA2 repeat family protein 0.0211 0.1371 0.1371
Brugia malayi amidase 0.023 0.1568 0.1568
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.0659 0.0659
Trypanosoma brucei Replication factor A protein 1 0.0502 0.437 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.023 0.1568 0.1568
Schistosoma mansoni lipoxygenase 0.01 0.0217 0.0217
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.1046 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.023 0.1568 0.1568
Echinococcus multilocularis fatty acid amide hydrolase 1 0.023 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.0101 0.0233 0.0233
Schistosoma mansoni methionine-tRNA synthetase 0.0101 0.0233 0.0233
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0995 0.9467 0.9053
Loa Loa (eye worm) multisynthetase complex auxiliary component p43 0.0085 0.0067 0.0067
Entamoeba histolytica replication factor A protein 1, putative 0.045 0.3837 1
Chlamydia trachomatis methionine--tRNA ligase 0.0101 0.0233 0.5
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0101 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0101 0.0236 0.0236
Giardia lamblia Hypothetical protein 0.0153 0.0769 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0878 0.8259 0.8259
Leishmania major replication factor A, 51kDa subunit, putative 0.0502 0.437 0.5
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.0937 0.8864 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.023 0.1568 0.1568
Brugia malayi methionyl-tRNA synthetase 0.0101 0.0233 0.0233
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.1046 1 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.1046 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.023 0.1568 0.1568
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.1046 1 1
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0502 0.437 1
Plasmodium vivax replication protein A1, large subunit, putative 0.0502 0.437 0.5
Treponema pallidum methionyl-tRNA synthetase 0.0101 0.0233 0.5
Brugia malayi BRCA2 repeat family protein 0.0211 0.1371 0.1371
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0101 0.0233 0.0233
Schistosoma mansoni amidase 0.023 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.023 0.1568 0.1568

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 89 nM Test inhibition of LTB4 production in human peripheral blood polymorphonuclear leukocytes (HPMN) ChEMBL. 8831761
IC50 (functional) = 89 nM Test inhibition of LTB4 production in human peripheral blood polymorphonuclear leukocytes (HPMN) ChEMBL. 8831761
IC50 (binding) = 6000 nM Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase ChEMBL. 8831761
IC50 (binding) = 6000 nM Potency to inhibit oxidation of arachidonic acid by recombinant human 5-lipoxygenase ChEMBL. 8831761

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 8831761

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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