Detailed information for compound 212317

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 279.29 | Formula: C17H13NO3
  • H donors: 1 H acceptors: 3 LogP: 4.57 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1c(ccc2c1cccc2)Cc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C17H13NO3/c19-17-14(8-7-13-3-1-2-4-16(13)17)11-12-5-9-15(10-6-12)18(20)21/h1-10,19H,11H2
  • InChiKey: FZMRNPMIXZXLKA-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing 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
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0406 1 0.5
Loa Loa (eye worm) IMP dehydrogenase 1 0.0406 1 1
Trypanosoma cruzi GMP reductase 0.0406 1 0.5
Trypanosoma brucei GMP reductase 0.0406 1 0.5
Leishmania major guanosine monophosphate reductase 0.0406 1 0.5
Trypanosoma cruzi GMP reductase 0.0406 1 0.5
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0406 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0406 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0406 1 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0406 1 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0382 0.9213 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0213 0.3706 0.0954
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0382 0.9213 0.5
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0406 1 1
Schistosoma mansoni lipoxygenase 0.0142 0.14 0.14
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0406 1 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0406 1 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0382 0.9213 0.8869
Onchocerca volvulus Putative GMP reductase 0.0169 0.2255 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.0406 1 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0406 1 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0406 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0406 1 0.5
Toxoplasma gondii IMP dehydrogenas 0.0406 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.048 uM Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line ChEMBL. 2104936
IC50 (binding) = 0.048 uM Ability to inhibit 5-lipoxygenase by using a crude preparation of the cytosolic enzyme from the rat basophilic leukemia (RBL-1) cell line ChEMBL. 2104936
IC50 (binding) = 0.048 uM Inhibition of 5-lipoxygenase in Rattus norvegicus Rat basophil leukemia cells (RBL) cells ChEMBL. No reference
Inhibition (functional) = 58 % Percentage inhibition of the mouse arachidonic acid induced ear edema assay (AA) at a dose of 100 microg/ear ChEMBL. 2104936
Inhibition (functional) = 58 % Percentage inhibition of the mouse arachidonic acid induced ear edema assay (AA) at a dose of 100 microg/ear ChEMBL. 2104936

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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