Detailed information for compound 947338

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 646.768 | Formula: C34H50N2O10
  • H donors: 0 H acceptors: 2 LogP: 5.29 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)OCCCCN1CC(C)N(CC1C)CCCCOC(=O)c1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C34H50N2O10/c1-23-21-36(14-10-12-16-46-34(38)26-19-29(41-5)32(44-8)30(20-26)42-6)24(2)22-35(23)13-9-11-15-45-33(37)25-17-27(39-3)31(43-7)28(18-25)40-4/h17-20,23-24H,9-16,21-22H2,1-8H3
  • InChiKey: SFVXRVCUUFTHRJ-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 solute carrier family 29 (equilibrative nucleoside transporter), member 1 Starlite/ChEMBL References
Rattus norvegicus Equilibrative nucleoside transporter 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis equilibrative nucleoside transporter 3 Get druggable targets OG5_127378 All targets in OG5_127378
Schistosoma japonicum Equilibrative nucleoside transporter 3, putative Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus granulosus equilibrative nucleoside transporter Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Giardia lamblia Hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Brugia malayi Nucleoside transporter family protein Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Candida albicans possible nucleoside transporter Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus granulosus equilibrative nucleoside transporter 3 Get druggable targets OG5_127378 All targets in OG5_127378
Candida albicans possible nucleoside transporter Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus multilocularis equilibrative nucleoside transporter protein Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Brugia malayi hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127378 All targets in OG5_127378
Entamoeba histolytica nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Echinococcus multilocularis equilibrative nucleoside transporter 3 Get druggable targets OG5_127378 All targets in OG5_127378
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog Get druggable targets OG5_127378 All targets in OG5_127378
Trichomonas vaginalis equilibrative nucleoside transporter, putative Get druggable targets OG5_127378 All targets in OG5_127378
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog Get druggable targets OG5_127378 All targets in OG5_127378

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania braziliensis nucleobase/nucleoside transporter Equilibrative nucleoside transporter 2   456 aa 381 aa 26.8 %
Trypanosoma brucei purine nucleoside transporter solute carrier family 29 (equilibrative nucleoside transporter), member 1 456 aa 396 aa 24.8 %
Leishmania major nucleoside transporter 1, putative Equilibrative nucleoside transporter 2   456 aa 370 aa 25.1 %
Leishmania major nucleoside transporter 1, putative Equilibrative nucleoside transporter 2   456 aa 370 aa 25.1 %
Leishmania mexicana nucleoside transporter 1, putative Equilibrative nucleoside transporter 2   456 aa 366 aa 25.1 %
Leishmania mexicana nucleobase transporter Equilibrative nucleoside transporter 2   456 aa 374 aa 23.8 %
Onchocerca volvulus Equilibrative nucleoside transporter 2   456 aa 452 aa 27.4 %
Leishmania mexicana nucleoside transporter 1, putative Equilibrative nucleoside transporter 2   456 aa 365 aa 24.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.023 0.2098 0.139
Echinococcus multilocularis aminopeptidase N 0.0782 1 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.1616 0.0856
Loa Loa (eye worm) hypothetical protein 0.0197 0.1616 0.0856
Echinococcus granulosus aminopeptidase N 0.0782 1 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.023 0.2098 1
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0197 0.1616 0.0864
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0149 0.0939 0.4477
Trypanosoma brucei Aminopeptidase M1, putative 0.023 0.2098 1
Echinococcus granulosus equilibrative nucleoside transporter 0.0197 0.1616 0.0864
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.023 0.2098 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.023 0.2098 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0149 0.0939 0.0127
Loa Loa (eye worm) peptidase family M1 containing protein 0.0633 0.7863 0.8762
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.0197 0.1616 0.0864
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.023 0.2098 1
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0141 0.0823 0.5
Entamoeba histolytica aminopeptidase, putative 0.023 0.2098 1
Toxoplasma gondii leucyl aminopeptidase LAP 0.0141 0.0823 0.5
Loa Loa (eye worm) hypothetical protein 0.0197 0.1616 0.0856
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.023 0.2098 1
Chlamydia trachomatis cytosol aminopeptidase 0.0141 0.0823 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.023 0.2098 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.023 0.2098 0.139
Onchocerca volvulus 0.023 0.2098 0.0575
Loa Loa (eye worm) aminopeptidase N 0.023 0.2098 0.1467
Brugia malayi hypothetical protein 0.023 0.2098 0.0575
Echinococcus granulosus equilibrative nucleoside transporter 3 0.0197 0.1616 0.0864
Echinococcus granulosus puromycin sensitive aminopeptidase 0.023 0.2098 0.139
Onchocerca volvulus 0.0782 1 1
Loa Loa (eye worm) hypothetical protein 0.0552 0.6704 0.7295
Loa Loa (eye worm) hypothetical protein 0.0701 0.8841 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.023 0.2098 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.023 0.2098 0.139
Brugia malayi Peptidase family M1 containing protein 0.023 0.2098 0.0575
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0141 0.0823 0.5
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0141 0.0823 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.023 0.2098 0.139
Mycobacterium ulcerans aminopeptidase N PepN 0.023 0.2098 1
Trypanosoma cruzi aminopeptidase, putative 0.023 0.2098 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.023 0.2098 0.139
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.023 0.2098 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.023 0.2098 1
Plasmodium falciparum M17 leucyl aminopeptidase 0.0084 0 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.023 0.2098 0.139
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.023 0.2098 0.139
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.0162 0.1127 0.0332
Echinococcus granulosus puromycin sensitive aminopeptidase 0.023 0.2098 0.139
Trypanosoma brucei Aminopeptidase M1, putative 0.023 0.2098 1
Giardia lamblia Hypothetical protein 0.0197 0.1616 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.023 0.2098 0.139
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0141 0.0823 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.2 nM Inhibition of human ENT1 expressed in porcine PK15NTD cells by cell-based [3H]5-uridine uptake assay ChEMBL. 25454272
IC50 (binding) = 1490 nM Inhibition of rat ENT2 expressed in rat H9c2 cells by cell-based 3H[5-]uridine uptake assay ChEMBL. 25454272

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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