Detailed information for compound 1518504

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.302 | Formula: C15H24N2O17P2
  • H donors: 10 H acceptors: 12 LogP: -7.14 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)c2cc(=O)[nH]c(=O)[nH]2)O)O)[C@@H]([C@H]([C@H]1O)O)O
  • InChi: 1S/C15H24N2O17P2/c18-2-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-3-6-9(21)11(23)13(31-6)4-1-7(19)17-15(25)16-4/h1,5-6,8-14,18,20-24H,2-3H2,(H,26,27)(H,28,29)(H2,16,17,19,25)/t5-,6-,8+,9-,10+,11-,12-,13+,14-/m1/s1
  • InChiKey: USAZACJQJDHAJH-KDEXOMDGSA-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 purinergic receptor P2Y, G-protein coupled, 14 Starlite/ChEMBL References
Homo sapiens UDP-Gal:betaGlcNAc beta 1,4- galactosyltransferase, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Galactosyltransferase family protein Get druggable targets OG5_130585 All targets in OG5_130585
Schistosoma japonicum ko:K01805 xylose isomerase [EC5.3.1.5], putative Get druggable targets OG5_130585 All targets in OG5_130585
Schistosoma japonicum ko:K02915 large subunit ribosomal protein L34e, putative Get druggable targets OG5_130585 All targets in OG5_130585
Echinococcus multilocularis Ribosomal protein L34a Get druggable targets OG5_130585 All targets in OG5_130585
Schistosoma japonicum expressed protein Get druggable targets OG5_130585 All targets in OG5_130585
Echinococcus granulosus Metazoa galactosyltransferase Get druggable targets OG5_130585 All targets in OG5_130585
Schistosoma mansoni beta-14-galactosyltransferase Get druggable targets OG5_130585 All targets in OG5_130585
Schistosoma japonicum Beta-1,4-galactosyltransferase 2, putative Get druggable targets OG5_130585 All targets in OG5_130585
Echinococcus multilocularis Metazoa galactosyltransferase Get druggable targets OG5_130585 All targets in OG5_130585
Schistosoma mansoni beta-14-galactosyltransferase Get druggable targets OG5_130585 All targets in OG5_130585
Loa Loa (eye worm) galactosyltransferase Get druggable targets OG5_130585 All targets in OG5_130585
Echinococcus granulosus Ribosomal protein L34a Get druggable targets OG5_130585 All targets in OG5_130585
Echinococcus multilocularis Metazoa galactosyltransferase Get druggable targets OG5_130585 All targets in OG5_130585

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
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0035 0.0205 0.0205
Entamoeba histolytica disulphide oxidoreductase, putative 0.0035 0.0205 0.5
Toxoplasma gondii pyridine nucleotide-disulfide oxidoreductase domain-containing protein 0.0035 0.0205 0.0205
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0132 0.2951 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0097 0.1958 0.1958
Toxoplasma gondii pyridine nucleotide-disulfide oxidoreductase domain-containing protein 0.0035 0.0205 0.0205
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0035 0.0205 0.0205
Plasmodium vivax thioredoxin reductase, putative 0.0382 1 1
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0035 0.0205 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0132 0.2951 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0132 0.2951 0.2803
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0132 0.2951 1
Plasmodium falciparum glutathione reductase 0.0132 0.2951 0.2803
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0132 0.2951 0.2803
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0132 0.2951 0.2803
Loa Loa (eye worm) programmed cell death 8 0.0035 0.0205 0.0205
Echinococcus multilocularis pyridine nucleotide disulfide oxidoreductase 0.0035 0.0205 0.0205
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0132 0.2951 0.2803
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.0035 0.0205 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0132 0.2951 1
Entamoeba histolytica pyridine nucleotide-disulfide oxidoreductase family protein 0.0035 0.0205 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0132 0.2951 1
Plasmodium falciparum thioredoxin reductase 0.0382 1 1
Onchocerca volvulus 0.0082 0.1523 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0132 0.2951 1
Echinococcus multilocularis L aminoadipate semialdehyde 0.0082 0.1523 0.1523
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0132 0.2951 0.2951
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0132 0.2951 0.2951
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0132 0.2951 0.2803
Entamoeba histolytica thioredoxin reductase, putative 0.0035 0.0205 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0205 0.0205
Plasmodium falciparum glutathione reductase 0.0382 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0132 0.2951 0.2803
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0082 0.1523 0.1523
Brugia malayi Galactosyltransferase family protein 0.0106 0.2211 0.2211
Trichomonas vaginalis mercuric reductase, putative 0.0132 0.2951 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0382 1 1
Leishmania major trypanothione reductase 0.0382 1 1
Schistosoma mansoni glutamate synthase 0.0035 0.0205 0.0205
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0035 0.0205 0.0205
Schistosoma mansoni disulfide oxidoreductase 0.0035 0.0205 0.0205
Echinococcus multilocularis NADPH:adrenodoxin oxidoreductase 0.0035 0.0205 0.0205
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0132 0.2951 0.2803
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0132 0.2951 0.2803
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0132 0.2951 0.2803
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0132 0.2951 0.2951
Giardia lamblia NADH oxidase lateral transfer candidate 0.0132 0.2951 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0132 0.2951 0.2803
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0132 0.2951 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0132 0.2951 0.2803
Mycobacterium tuberculosis Probable oxidoreductase 0.0132 0.2951 0.2803
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0132 0.2951 0.2951
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0132 0.2951 0.2803
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0035 0.0205 0.0205
Plasmodium vivax glutathione reductase, putative 0.0382 1 1
Echinococcus multilocularis glutamate synthase 0.0035 0.0205 0.0205
Schistosoma mansoni sulfide quinone reductase 0.0035 0.0205 0.0205
Echinococcus granulosus pyridine nucleotide disulfide oxidoreductase 0.0035 0.0205 0.0205
Toxoplasma gondii selenide, water dikinase 0.0035 0.0205 0.0205
Schistosoma mansoni sulfide quinone reductase 0.0035 0.0205 0.0205
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0132 0.2951 0.2803
Toxoplasma gondii thioredoxin reductase 0.0382 1 1
Brugia malayi NADPH:adrenodoxin oxidoreductase, mitochondrial precursor 0.0035 0.0205 0.0205
Echinococcus granulosus glutamate synthase 0.0035 0.0205 0.0205
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0132 0.2951 0.2803
Echinococcus granulosus L aminoadipate semialdehyde 0.0082 0.1523 0.1523
Loa Loa (eye worm) galactosyltransferase 0.0106 0.2211 0.2211
Loa Loa (eye worm) glutathione reductase 0.0382 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0132 0.2951 0.2803
Echinococcus granulosus Metazoa galactosyltransferase 0.0106 0.2211 0.2211
Echinococcus multilocularis Metazoa galactosyltransferase 0.0106 0.2211 0.2211
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0035 0.0205 0.0205
Loa Loa (eye worm) thioredoxin reductase 0.0382 1 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0132 0.2951 0.2803
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0082 0.1523 0.1523
Plasmodium falciparum thioredoxin reductase 0.0132 0.2951 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0035 0.0205 0.0205
Trypanosoma cruzi trypanothione reductase, putative 0.0382 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0132 0.2951 1
Echinococcus granulosus Ribosomal protein L34a 0.0078 0.1424 0.1424
Echinococcus multilocularis Ribosomal protein L34a 0.0078 0.1424 0.1424
Trypanosoma cruzi trypanothione reductase, putative 0.0132 0.2951 0.2803
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0132 0.2951 0.2803
Echinococcus multilocularis apoptosis inducing factor 1 mitochondrial 0.0035 0.0205 0.0205
Echinococcus granulosus sulfide:quinone oxidoreductase 0.0035 0.0205 0.0205
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0132 0.2951 0.2803
Trypanosoma brucei trypanothione reductase 0.0382 1 1
Schistosoma mansoni beta-14-galactosyltransferase 0.0106 0.2211 0.2211
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0132 0.2951 0.2951
Echinococcus multilocularis sulfide:quinone oxidoreductase 0.0035 0.0205 0.0205
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0132 0.2951 0.2803
Toxoplasma gondii non-proton pumping type-II NADH dehydrogenase I 0.0035 0.0205 0.0205
Brugia malayi glutamate synthase 0.0035 0.0205 0.0205
Loa Loa (eye worm) hypothetical protein 0.0082 0.1523 0.1523
Echinococcus granulosus apoptosis inducing factor 1 mitochondrial 0.0035 0.0205 0.0205
Echinococcus granulosus NADPH:adrenodoxin oxidoreductase 0.0035 0.0205 0.0205
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0132 0.2951 0.2803
Brugia malayi Thioredoxin reductase 0.0382 1 1
Echinococcus multilocularis Metazoa galactosyltransferase 0.009 0.1747 0.1747
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0035 0.0205 0.5
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0132 0.2951 0.2803
Entamoeba histolytica glutamate synthase beta subunit, putative 0.0035 0.0205 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0382 1 1
Schistosoma mansoni beta-14-galactosyltransferase 0.0106 0.2211 0.2211
Schistosoma mansoni glutamate synthase 0.0035 0.0205 0.0205
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0035 0.0205 0.0205
Trichomonas vaginalis glutathione reductase, putative 0.0132 0.2951 1
Schistosoma mansoni glutamate synthase 0.0035 0.0205 0.0205
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0132 0.2951 0.2803
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0382 1 1
Toxoplasma gondii pyridine nucleotide-disulfide oxidoreductase domain-containing protein 0.0035 0.0205 0.0205
Treponema pallidum NADH oxidase 0.0132 0.2951 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0205 0.0205
Toxoplasma gondii NADH dehydrogenase (NDH2-II) 0.0035 0.0205 0.0205
Toxoplasma gondii NADPH-glutathione reductase 0.0132 0.2951 0.2951
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0097 0.1958 0.1958

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 671 nM Agonist activity at human P2Y14 receptor expressed in COS7 cells assessed as stimulation of PLC ChEMBL. 17088057
Ki (binding) = 4.91 uM Inhibitory constant against human recombinant Beta-1,4-galactosyltransferase I ChEMBL. 16162007
Km (binding) = 13.7 uM Kinetic constant for galactosyltransferase inhibition was determined ChEMBL. 3475471
Vmax (binding) = 74 pM 0.5hr-1 Maximum rate constant was determined for galactosyltransferase activity ChEMBL. 3475471

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

3 literature references were collected for this gene.

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