Detailed information for compound 2097706

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 619.422 | Formula: C12H32N9O12P3S
  • H donors: 11 H acceptors: 11 LogP: -12.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 4
  • SMILES: O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(CP(=O)([O-])[O-])[O-])[S-])O[C@H]([C@@H]1O)n1c[n+](c2c1nc(N)nc2[O-])C.[NH4+].[NH4+].[NH4+].[NH4+]
  • InChi: 1S/C12H20N5O12P3S.4H3N/c1-16-3-17(9-6(16)10(20)15-12(13)14-9)11-8(19)7(18)5(28-11)2-27-32(26,33)29-31(24,25)4-30(21,22)23;;;;/h3,5,7-8,11,18-19H,2,4H2,1H3,(H6-,13,14,15,20,21,22,23,24,25,26,33);4*1H3/t5-,7-,8-,11-,32+;;;;/m1..../s1
  • InChiKey: QZXONQZSODVTLZ-HDDHONQVSA-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
Oryctolagus cuniculus Eukaryotic translation initiation factor 4E Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major eukaryotic translation initiation factor-like protein Get druggable targets OG5_127278 All targets in OG5_127278
Toxoplasma gondii eukaryotic initiation factor-4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Leishmania mexicana eukaryotic translation initiation factor eIF-4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Loa Loa (eye worm) translation initiation factor 4E Get druggable targets OG5_127278 All targets in OG5_127278
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Trypanosoma congolense Eukaryotic translation initiation factor 4E-1 Get druggable targets OG5_127278 All targets in OG5_127278
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 Get druggable targets OG5_127278 All targets in OG5_127278
Leishmania infantum eukaryotic translation initiation factor-like protein Get druggable targets OG5_127278 All targets in OG5_127278
Schistosoma japonicum ko:K03259 translation initiation factor eIF-4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Cryptosporidium hominis initiation factor e4 Get druggable targets OG5_127278 All targets in OG5_127278
Leishmania donovani Eukaryotic translation initiation factor 4E-2 Get druggable targets OG5_127278 All targets in OG5_127278
Leishmania mexicana eukaryotic translation initiation factor-like protein Get druggable targets OG5_127278 All targets in OG5_127278
Leishmania braziliensis eukaryotic translation initiation factor eIF-4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Echinococcus granulosus eukaryotic translation initiation factor 4E Get druggable targets OG5_127278 All targets in OG5_127278
Leishmania major eukaryotic translation initiation factor eIF-4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Candida albicans mRNA cap-binding protein eIF4E, translation initiation Get druggable targets OG5_127278 All targets in OG5_127278
Brugia malayi translation initiation factor 4E Get druggable targets OG5_127278 All targets in OG5_127278
Theileria parva translation initiation factor E4, putative Get druggable targets OG5_127278 All targets in OG5_127278
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 Get druggable targets OG5_127278 All targets in OG5_127278
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Leishmania donovani Eukaryotic translation initiation factor 4E-1 Get druggable targets OG5_127278 All targets in OG5_127278
Neospora caninum hypothetical protein Get druggable targets OG5_127278 All targets in OG5_127278
Echinococcus multilocularis eukaryotic translation initiation factor 4E Get druggable targets OG5_127278 All targets in OG5_127278
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 Get druggable targets OG5_127278 All targets in OG5_127278
Trypanosoma brucei gambiense eukaryotic translation initiation factor 4e, putative Get druggable targets OG5_127278 All targets in OG5_127278
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Cryptosporidium parvum translation initiation factor if-4E Get druggable targets OG5_127278 All targets in OG5_127278
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Schistosoma mansoni eukaryotic translation initiation factor 4e Get druggable targets OG5_127278 All targets in OG5_127278
Leishmania infantum eukaryotic translation initiation factor eIF-4E, putative Get druggable targets OG5_127278 All targets in OG5_127278
Leishmania major eukaryotic translation initiation factor-like Get druggable targets OG5_127278 All targets in OG5_127278

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium berghei eukaryotic translation initiation factor 4E, putative Eukaryotic translation initiation factor 4E   217 aa 174 aa 27.0 %
Onchocerca volvulus Eukaryotic translation initiation factor 4E   217 aa 209 aa 41.1 %
Trypanosoma brucei gambiense eukaryotic translation initiation factor 4e, putative Eukaryotic translation initiation factor 4E   217 aa 186 aa 24.7 %
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative Eukaryotic translation initiation factor 4E   217 aa 180 aa 32.2 %
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative Eukaryotic translation initiation factor 4E   217 aa 180 aa 32.2 %
Dictyostelium discoideum hypothetical protein Eukaryotic translation initiation factor 4E   217 aa 182 aa 32.4 %
Trypanosoma congolense Eukaryotic translation initiation factor 4E-2 Eukaryotic translation initiation factor 4E   217 aa 178 aa 27.5 %
Plasmodium yoelii putative initiation factor E4 Eukaryotic translation initiation factor 4E   217 aa 174 aa 27.0 %
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 Eukaryotic translation initiation factor 4E   217 aa 175 aa 25.1 %
Loa Loa (eye worm) eukaryotic translation initiation factor 4E-1 Eukaryotic translation initiation factor 4E   217 aa 190 aa 43.7 %
Onchocerca volvulus 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta egl-8 homolog Eukaryotic translation initiation factor 4E   217 aa 176 aa 51.1 %
Trypanosoma brucei Eukaryotic translation initiation factor 4E-3 Eukaryotic translation initiation factor 4E   217 aa 186 aa 24.7 %
Plasmodium falciparum eukaryotic translation initiation factor 4E Eukaryotic translation initiation factor 4E   217 aa 188 aa 25.5 %
Loa Loa (eye worm) eukaryotic translation initiation factor 4E type 3 Eukaryotic translation initiation factor 4E   217 aa 178 aa 28.1 %
Brugia malayi hypothetical protein Eukaryotic translation initiation factor 4E   217 aa 176 aa 21.0 %
Onchocerca volvulus Eukaryotic translation initiation factor 4E   217 aa 187 aa 50.8 %
Leishmania braziliensis eukaryotic translation initiation factor-like Eukaryotic translation initiation factor 4E   217 aa 185 aa 28.6 %
Brugia malayi eukaryotic translation initiation factor 4E-1 Eukaryotic translation initiation factor 4E   217 aa 190 aa 43.7 %
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog Eukaryotic translation initiation factor 4E   217 aa 178 aa 28.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0042 0.5 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0042 0.5 0.5
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0042 0.5 0.5
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0042 0.5 0.5
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0042 0.5 0.5
Leishmania major eukaryotic translation initiation factor-like protein 0.0042 0.5 0.5
Loa Loa (eye worm) translation initiation factor 4E 0.0042 0.5 0.5
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0042 0.5 0.5
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0042 0.5 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0042 0.5 0.5
Leishmania major eukaryotic translation initiation factor-like 0.0042 0.5 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0042 0.5 0.5
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0042 0.5 0.5
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0042 0.5 0.5
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0042 0.5 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0042 0.5 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0042 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.24 uM Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA preincubated for 60 mins before mRNA addition by luminescence based luciferase assay ChEMBL. 26264844
IC50 (binding) = 1.49 uM Inhibition of eIF4E-mediated translation in flexi rabbit reticulocyte lysate using luciferase mRNA treated simultaneously with mRNA by luminescence based luciferase assay ChEMBL. 26264844
Ka (binding) = 85.9 /uM Binding affinity to eIF4E (unknown origin) by fluorescence quenching assay ChEMBL. 26264844
Stabilty (ADMET) Stability of the compound assessed as human DcpS-mediated compound hydrolysis at 40 uM after 10 to 180 mins by HPLC analysis ChEMBL. 26264844

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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