Detailed information for compound 1134659

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.788 | Formula: C17H19ClN5O8P
  • H donors: 6 H acceptors: 6 LogP: -2.03 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1c[n+](c2c1nc(N)[nH]c2=O)Cc1cccc(c1)Cl)COP(=O)(O)[O-]
  • InChi: 1S/C17H19ClN5O8P/c18-9-3-1-2-8(4-9)5-22-7-23(14-11(22)15(26)21-17(19)20-14)16-13(25)12(24)10(31-16)6-30-32(27,28)29/h1-4,7,10,12-13,16,24-25H,5-6H2,(H4-,19,20,21,26,27,28,29)/t10-,12-,13-,16-/m1/s1
  • InChiKey: LNHYRHWHNOSCLV-XNIJJKJLSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus 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
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
Toxoplasma gondii eukaryotic initiation factor-4E, putative 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 major eukaryotic translation initiation factor-like protein 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
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
Leishmania major eukaryotic translation initiation factor eIF-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
Cryptosporidium hominis initiation factor e4 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
Leishmania infantum 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
Leishmania mexicana eukaryotic translation initiation factor eIF-4E, putative 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
Neospora caninum hypothetical protein 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
Cryptosporidium parvum translation initiation factor if-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 brucei gambiense eukaryotic translation initiation factor 4e, 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
Echinococcus multilocularis eukaryotic translation initiation factor 4E 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
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
Theileria parva translation initiation factor E4, putative 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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum eukaryotic translation initiation factor 4E eukaryotic translation initiation factor 4E 217 aa 188 aa 25.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.9507 0.5
Loa Loa (eye worm) RNA binding protein 0.0064 1 1
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0042 0.5858 0.5858
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.9507 0.5
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0042 0.5858 0.5858
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.1064 0.1064
Schistosoma mansoni hypothetical protein 0.0034 0.4503 0.4503
Brugia malayi TAR-binding protein 0.0064 1 1
Echinococcus multilocularis GPCR, family 2 0.0016 0.1064 0.1064
Brugia malayi Latrophilin receptor protein 2 0.0016 0.1064 0.1064
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0042 0.5858 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.7465 0.7465
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0042 0.5858 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.1064 0.1064
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Onchocerca volvulus 0.001 0 0.5
Echinococcus multilocularis tar DNA binding protein 0.0064 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.9507 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.1064 0.1064
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0042 0.5858 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0042 0.5858 0.5
Loa Loa (eye worm) translation initiation factor 4E 0.0042 0.5858 0.5858
Brugia malayi RNA recognition motif domain containing protein 0.0064 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.4503 0.4503
Schistosoma mansoni hypothetical protein 0.0016 0.1064 0.1064
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.9507 0.9507
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.9507 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 1 1
Echinococcus granulosus tar DNA binding protein 0.0064 1 1
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0042 0.5858 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.9507 0.9507
Schistosoma mansoni hypothetical protein 0.0016 0.1064 0.1064
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.1064 0.1064
Schistosoma mansoni tar DNA-binding protein 0.0064 1 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.4503 0.4503
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.7465 0.7465
Echinococcus granulosus GPCR family 2 0.0016 0.1064 0.1064
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.7465 0.7465
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.1064 0.1064
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0042 0.5858 0.5
Loa Loa (eye worm) TAR-binding protein 0.0064 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.9507 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.9507 0.9507
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.1064 0.1064
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.9507 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.7465 0.7465
Schistosoma mansoni hypothetical protein 0.0016 0.1064 0.1064
Onchocerca volvulus Bile acid receptor homolog 0.001 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0 0.5
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0042 0.5858 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.9507 0.9507
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0042 0.5858 0.5
Brugia malayi translation initiation factor 4E 0.0042 0.5858 0.5858
Loa Loa (eye worm) hypothetical protein 0.0016 0.1064 0.1064
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0042 0.5858 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.1064 0.1064
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0042 0.5858 0.5858

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 58.6 % Binding affinity to mouse eIF4E expressed in Escherichia coli assessed as fluorescence quenching by time-synchronized fluorescence titration assay in presence of KKRYDREFLLGFQFIFA ChEMBL. 20060622
IC50 (binding) = 56.8 uM Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E expressed in Escherichia coli by scintillation proximity assay ChEMBL. 22458568
Kd (binding) = 2.2 uM Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence time-synchronized titration method in presence of KKRYDREFLLGFQFIFA ChEMBL. 20060622

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

2 literature references were collected for this gene.

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