Detailed information for compound 1598448

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 337.26 | Formula: C14H12FN3O6
  • H donors: 0 H acceptors: 5 LogP: 2.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(n1)[N+](=O)[O-])OCCOc1ccc(cc1F)[N+](=O)[O-]
  • InChi: 1S/C14H12FN3O6/c1-9-2-4-13(14(16-9)18(21)22)24-7-6-23-12-5-3-10(17(19)20)8-11(12)15/h2-5,8H,6-7H2,1H3
  • InChiKey: MNHWDMBZDKIBTA-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
Schistosoma mansoni histone deacetylase 4 5 0.0447 0.8254 0.8254
Plasmodium falciparum histone deacetylase, putative 0.0447 0.8254 0.3377
Echinococcus granulosus histone deacetylase 6 0.0447 0.8254 0.8254
Trypanosoma cruzi histone deacetylase 1, putative 0.0497 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0497 1 0.5
Trypanosoma brucei histone deacetylase 1 0.0497 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0497 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0497 1 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0497 1 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0497 1 0.5
Echinococcus granulosus histone deacetylase 1 0.0497 1 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0433 0.774 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0447 0.8254 0.8254
Trichomonas vaginalis histone deacetylase, putative 0.0497 1 0.5
Leishmania major histone deacetylase, putative 0.0497 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0497 1 0.5
Plasmodium vivax histone deacetylase 1, putative 0.0497 1 1
Schistosoma mansoni histone deacetylase hda2 0.046 0.8706 0.8706
Echinococcus multilocularis histone deacetylase 3 0.0497 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0433 0.774 0.774
Trypanosoma cruzi histone deacetylase 1, putative 0.0497 1 1
Trypanosoma brucei histone deacetylase 4 0.0447 0.8254 0.8254
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0433 0.774 0.774
Brugia malayi Histone deacetylase 1 0.0497 1 1
Echinococcus multilocularis histone deacetylase 0.0447 0.8254 0.8254
Plasmodium vivax histone deacetylase 2, putative 0.0447 0.8254 0.8254
Loa Loa (eye worm) hypothetical protein 0.0234 0.0715 0.0715
Loa Loa (eye worm) histone deacetylase 3 0.0497 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0447 0.8254 0.8254
Toxoplasma gondii IMP dehydrogenas 0.0433 0.774 0.774
Loa Loa (eye worm) hypothetical protein 0.0246 0.1167 0.1167
Trypanosoma cruzi histone deacetylase, putative 0.0447 0.8254 0.8254
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0497 1 0.5
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0433 0.774 1
Echinococcus granulosus histone deacetylase 0.0447 0.8254 0.8254
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0433 0.774 0.774
Loa Loa (eye worm) histone deacetylase 7A 0.0447 0.8254 0.8254
Echinococcus granulosus histone deacetylase 3 0.0497 1 1
Plasmodium vivax histone deacetylase, putative 0.0447 0.8254 0.8254
Trypanosoma brucei histone deacetylase, putative 0.0447 0.8254 0.8254
Toxoplasma gondii histone deacetylase HDAC3 0.0497 1 1
Leishmania major histone deacetylase, putative 0.0447 0.8254 0.2274
Echinococcus multilocularis histone deacetylase 7 0.0447 0.8254 0.8254
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0433 0.774 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0422 0.7364 0.7364
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0433 0.774 0.774
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0433 0.774 0.774
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0433 0.774 1
Loa Loa (eye worm) histone deacetylase 0.0447 0.8254 0.8254
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0433 0.774 0.774
Toxoplasma gondii histone deacetylase HDAC2 0.0497 1 1
Loa Loa (eye worm) IMP dehydrogenase 1 0.0433 0.774 0.774
Echinococcus granulosus histone deacetylase 6 0.046 0.8706 0.8706
Schistosoma mansoni histone deacetylase 0.0497 1 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0213 0 0.5
Trypanosoma brucei histone deacetylase 3 0.0447 0.8254 0.8254
Loa Loa (eye worm) hypothetical protein 0.0497 1 1
Echinococcus multilocularis histone deacetylase 1 0.0497 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0433 0.774 0.774
Echinococcus multilocularis histone deacetylase 6 0.0447 0.8254 0.8254
Trypanosoma cruzi histone deacetylase, putative 0.0447 0.8254 0.8254
Plasmodium falciparum histone deacetylase 2 0.0447 0.8254 0.3377
Leishmania major histone deacetylase, putative 0.0447 0.8254 0.2274
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0433 0.774 0.774
Giardia lamblia Histone deacetylase 0.0497 1 0.5
Echinococcus multilocularis histone deacetylase 6 0.046 0.8706 0.8706
Echinococcus granulosus histone deacetylase 6 0.0447 0.8254 0.8254
Echinococcus granulosus histone deacetylase 7 0.0447 0.8254 0.8254
Toxoplasma gondii histone deacetylase HDAC1 0.0447 0.8254 0.8254
Trypanosoma cruzi GMP reductase 0.0433 0.774 0.774
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0497 1 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0497 1 1
Trypanosoma brucei GMP reductase 0.0433 0.774 0.774
Trypanosoma cruzi GMP reductase 0.0433 0.774 0.774
Entamoeba histolytica histone deacetylase, putative 0.0497 1 0.5
Leishmania major histone deacetylase, putative 0.0497 1 1
Plasmodium falciparum histone deacetylase 1 0.0497 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0497 1 0.5
Schistosoma mansoni histone deacetylase 0.0497 1 1
Brugia malayi Histone deacetylase family protein 0.0447 0.8254 0.8254
Brugia malayi Histone deacetylase family protein 0.0447 0.8254 0.8254
Echinococcus multilocularis histone deacetylase 6 0.0447 0.8254 0.8254

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2800 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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