Detailed information for compound 1598449

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.166 | Formula: C15H12BrF3N2O4
  • H donors: 0 H acceptors: 3 LogP: 4.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(n1)[N+](=O)[O-])OCCOc1ccc(cc1C(F)(F)F)Br
  • InChi: 1S/C15H12BrF3N2O4/c1-9-2-4-13(14(20-9)21(22)23)25-7-6-24-12-5-3-10(16)8-11(12)15(17,18)19/h2-5,8H,6-7H2,1H3
  • InChiKey: JERCGDSEVKGARJ-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
Homo sapiens sphingosine-1-phosphate receptor 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0317 0.4344 0.5
Echinococcus multilocularis histone deacetylase 6 0.0503 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0491 0.9625 0.9559
Schistosoma mansoni histone deacetylase hda2 0.0503 1 1
Echinococcus multilocularis histone deacetylase 3 0.0497 0.98 0.9765
Trichomonas vaginalis histone deacetylase, putative 0.0497 0.98 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.0497 0.98 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0497 0.98 0.5
Loa Loa (eye worm) hypothetical protein 0.0497 0.98 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0317 0.4344 0.3428
Schistosoma mansoni histone deacetylase 4 5 0.0491 0.9625 0.9559
Trypanosoma cruzi histone deacetylase 1, putative 0.0497 0.98 1
Echinococcus granulosus histone deacetylase 6 0.0491 0.9625 0.9559
Echinococcus multilocularis histone deacetylase 0.0491 0.9625 0.9559
Schistosoma mansoni histone deacetylase 0.0497 0.98 0.9765
Brugia malayi histone deacetylase 1 (HD1) 0.0497 0.98 1
Echinococcus granulosus histone deacetylase 1 0.0497 0.98 0.9765
Brugia malayi Histone deacetylase 1 0.0497 0.98 1
Trichomonas vaginalis histone deacetylase, putative 0.0497 0.98 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0497 0.98 0.5
Toxoplasma gondii IMP dehydrogenas 0.0317 0.4344 0.3428
Trypanosoma cruzi histone deacetylase, putative 0.0491 0.9625 0.9789
Loa Loa (eye worm) hypothetical protein 0.0279 0.3193 0.2042
Trypanosoma cruzi histone deacetylase, putative 0.0491 0.9625 0.9789
Echinococcus granulosus histone deacetylase 3 0.0497 0.98 0.9765
Echinococcus granulosus histone deacetylase 0.0491 0.9625 0.9559
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0317 0.4344 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0317 0.4344 0.3348
Echinococcus multilocularis histone deacetylase 6 0.0491 0.9625 0.9559
Plasmodium vivax histone deacetylase, putative 0.0491 0.9625 0.9789
Plasmodium vivax histone deacetylase 1, putative 0.0497 0.98 1
Plasmodium vivax histone deacetylase 2, putative 0.0491 0.9625 0.9789
Leishmania major histone deacetylase, putative 0.0497 0.98 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0317 0.4344 0.3428
Trypanosoma brucei histone deacetylase, putative 0.0491 0.9625 0.9789
Brugia malayi histone deacetylase 3 (HD3) 0.0497 0.98 1
Trypanosoma brucei histone deacetylase 4 0.0491 0.9625 0.9789
Leishmania major histone deacetylase, putative 0.0497 0.98 1
Loa Loa (eye worm) hypothetical protein 0.0267 0.2817 0.159
Loa Loa (eye worm) IMP dehydrogenase 1 0.0317 0.4344 0.3428
Trichomonas vaginalis histone deacetylase, putative 0.0497 0.98 0.5
Loa Loa (eye worm) histone deacetylase 3 0.0497 0.98 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0224 0.1497 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0497 0.98 0.5
Entamoeba histolytica histone deacetylase, putative 0.0497 0.98 0.5
Trypanosoma brucei histone deacetylase 3 0.0491 0.9625 0.9789
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0317 0.4344 0.3348
Trypanosoma brucei histone deacetylase 1 0.0497 0.98 1
Leishmania major histone deacetylase, putative 0.0491 0.9625 0.9678
Echinococcus granulosus histone deacetylase 6 0.0491 0.9625 0.9559
Schistosoma mansoni histone deacetylase 0.0497 0.98 0.9765
Loa Loa (eye worm) histone deacetylase 0.0491 0.9625 0.9789
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0317 0.4344 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0313 0.4203 0.3259
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0317 0.4344 0.3428
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0317 0.4344 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0317 0.4344 0.3428
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0317 0.4344 0.3348
Echinococcus multilocularis histone deacetylase 7 0.0491 0.9625 0.9559
Trypanosoma cruzi GMP reductase 0.0317 0.4344 0.3428
Plasmodium falciparum histone deacetylase 1 0.0497 0.98 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0497 0.98 0.5
Echinococcus multilocularis histone deacetylase 1 0.0497 0.98 0.9765
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0497 0.98 0.5
Brugia malayi Histone deacetylase family protein 0.0491 0.9625 0.9789
Giardia lamblia Histone deacetylase 0.0497 0.98 0.5
Brugia malayi Histone deacetylase family protein 0.0491 0.9625 0.9789
Loa Loa (eye worm) histone deacetylase 7A 0.0491 0.9625 0.9789
Leishmania major histone deacetylase, putative 0.0491 0.9625 0.9678
Plasmodium falciparum histone deacetylase 2 0.0491 0.9625 0.9686
Trypanosoma cruzi histone deacetylase, putative 0.0491 0.9625 0.9789
Plasmodium falciparum histone deacetylase, putative 0.0491 0.9625 0.9686
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0317 0.4344 0.3428
Loa Loa (eye worm) histone deacetylase 1 0.0497 0.98 1
Echinococcus granulosus histone deacetylase 7 0.0491 0.9625 0.9559
Toxoplasma gondii histone deacetylase HDAC2 0.0497 0.98 1
Toxoplasma gondii histone deacetylase HDAC1 0.0491 0.9625 0.9789
Echinococcus multilocularis histone deacetylase 6 0.0491 0.9625 0.9559
Trypanosoma cruzi GMP reductase 0.0317 0.4344 0.3428
Trypanosoma cruzi histone deacetylase 1, putative 0.0497 0.98 1
Trypanosoma brucei GMP reductase 0.0317 0.4344 0.3428
Trichomonas vaginalis histone deacetylase, putative 0.0497 0.98 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Agonist activity at S1P1R up to 25 uM ChEMBL. 22119461
EC50 (functional) Agonist activity at S1P5R up to 25 uM ChEMBL. 22119461
EC50 (functional) Agonist activity at S1P2R up to 25 uM ChEMBL. 22119461
EC50 (functional) Agonist activity at S1P3R up to 25 uM ChEMBL. 22119461
EC50 (functional) = 601 nM Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay ChEMBL. 22119461

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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