Detailed information for compound 432546

Basic information

Technical information
  • TDR Targets ID: 432546
  • Name: 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pent ylamino)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hyd roxyethyl)amino]ethanol
  • MW: 508.657 | Formula: C24H44N8O4
  • H donors: 6 H acceptors: 8 LogP: 2.31 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: OCCN(c1nc(NCCCCC)c2c(n1)c(NCCCCC)nc(n2)N(CCO)CCO)CCO
  • InChi: 1S/C24H44N8O4/c1-3-5-7-9-25-21-19-20(28-23(29-21)31(11-15-33)12-16-34)22(26-10-8-6-4-2)30-24(27-19)32(13-17-35)14-18-36/h33-36H,3-18H2,1-2H3,(H,25,28,29)(H,26,27,30)
  • InChiKey: AYNNPQHOGCKVLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(pentylamino)-6-pyrimido[5,4-d]pyrimidinyl]-(2-hydroxyethyl)amino]ethanol
  • 2-[[4,8-bis(amylamino)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
  • 2-[[2-(bis(2-hydroxyethyl)amino)-4,8-bis(pentylamino)pyrimido[6,5-e]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
  • 2-[[2-(bis(2-hydroxyethyl)amino)-4,8-bis(pentylamino)-6-pyrimido[6,5-e]pyrimidinyl]-(2-hydroxyethyl)amino]ethanol
  • 2-[[4,8-bis(amylamino)-2-(bis(2-hydroxyethyl)amino)pyrimido[6,5-e]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

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

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
Loa Loa (eye worm) hypothetical protein 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
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 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
Schistosoma japonicum Equilibrative nucleoside transporter 3, putative 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 multilocularis equilibrative nucleoside transporter 3 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
Echinococcus granulosus equilibrative nucleoside transporter 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
Trichomonas vaginalis equilibrative nucleoside transporter, putative 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
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 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 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei purine nucleoside transporter solute carrier family 29 (equilibrative nucleoside transporter), member 1 456 aa 396 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0562 1 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0562 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0279 0.1841 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0562 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0562 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0562 1 1
Leishmania major cytochrome P450 reductase, putative 0.0498 0.8159 0.8159
Giardia lamblia Hypothetical protein 0.0498 0.8159 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0562 1 1
Plasmodium vivax flavodoxin domain containing protein 0.0498 0.8159 0.8159
Loa Loa (eye worm) FAD binding domain-containing protein 0.0347 0.3805 0.3805
Trichomonas vaginalis sulfite reductase, putative 0.0562 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0562 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0562 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0283 0.1964 0.0151
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0347 0.3805 0.2407
Loa Loa (eye worm) FAD binding domain-containing protein 0.0562 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0562 1 1
Chlamydia trachomatis sulfite reductase 0.0347 0.3805 0.5
Treponema pallidum flavodoxin 0.0215 0 0.5
Brugia malayi FAD binding domain containing protein 0.0347 0.3805 0.3805
Brugia malayi FAD binding domain containing protein 0.0562 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0279 0.1841 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0562 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0562 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0215 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0562 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0498 0.8159 0.8159
Giardia lamblia Nitric oxide synthase, inducible 0.0498 0.8159 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0562 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0215 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0562 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0562 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0215 0 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0562 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0215 0 0.5
Trypanosoma cruzi p450 reductase, putative 0.0562 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0562 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0215 0 0.5
Leishmania major p450 reductase, putative 0.0562 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2476 nM Inhibition of ENT1 in human K562 cells by flow cytometric assay ChEMBL. 17636949
IC50 (binding) = 2476 nM Inhibition of ENT1 in human K562 cells by flow cytometric assay ChEMBL. 17636949
Inhibition (binding) = 56.4 % Inhibition of ENT1 in human K562 cells at 10 uM by flow cytometric assay ChEMBL. 17636949
Inhibition (binding) = 56.4 % Inhibition of ENT1 in human K562 cells at 10 uM by flow cytometric assay ChEMBL. 17636949
Ki (binding) = 139.9 nM Inhibition of ENT1 in human K562 cells by flow cytometric assay ChEMBL. 17636949
Ki (binding) = 139.9 nM Inhibition of ENT1 in human K562 cells by flow cytometric assay ChEMBL. 17636949

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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