Detailed information for compound 983641

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.168 | Formula: C10H17N2O15P3
  • H donors: 7 H acceptors: 11 LogP: -5.96 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: O[C@H]1[C@@H](O[C@@H]([C@@]1(C)O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O
  • InChi: 1S/C10H17N2O15P3/c1-10(16)5(4-24-29(20,21)27-30(22,23)26-28(17,18)19)25-8(7(10)14)12-3-2-6(13)11-9(12)15/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7+,8-,10-/m1/s1
  • InChiKey: IWXMULPYZRPAJC-AMCGLFBUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium ulcerans putative regulatory protein 0.0035 0.0312 1
Trypanosoma cruzi p450 reductase, putative 0.0022 0.0063 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0022 0.0063 1
Leishmania major cytochrome P450 reductase, putative 0.002 0.0015 0.2343
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0022 0.0063 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0542 0.0542
Echinococcus multilocularis tumor protein p63 0.033 0.5979 0.5954
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0312 0.025
Loa Loa (eye worm) FAD binding domain-containing protein 0.0022 0.0063 0.0063
Brugia malayi hypoxia-induced factor 1 0.0147 0.2463 0.2463
Loa Loa (eye worm) hypothetical protein 0.0159 0.27 0.27
Plasmodium falciparum nitric oxide synthase, putative 0.0022 0.0063 0.5
Echinococcus multilocularis indoleamine 2,3 dioxygenase 2 0.0539 1 1
Onchocerca volvulus 0.0047 0.0542 0.909
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0022 0.0063 1
Schistosoma mansoni hypothetical protein 0.0539 1 1
Giardia lamblia Hypothetical protein 0.002 0.0015 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0022 0.0063 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.4075 0.4075
Brugia malayi hypothetical protein 0.0159 0.27 0.27
Schistosoma mansoni hypothetical protein 0.0539 1 1
Echinococcus granulosus tumor protein p63 0.033 0.5979 0.5954
Schistosoma mansoni hypothetical protein 0.0047 0.0542 0.0481
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0022 0.0063 1
Giardia lamblia Nitric oxide synthase, inducible 0.002 0.0015 0.5
Echinococcus granulosus indoleamine 23 dioxygenase 2 0.0539 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0022 0.0063 1
Loa Loa (eye worm) indoleamine 2,3-dioxygenase 0.0539 1 1
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0565 0.0504
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.4075 0.4038
Brugia malayi flavodoxin family protein 0.0022 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.0022 0.0063 0.0063
Schistosoma mansoni survival motor neuron protein 0.0047 0.0542 0.0481
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0022 0.0063 1
Echinococcus granulosus single minded 2 0.0035 0.0312 0.025
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0022 0.0063 1
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0312 0.0312
Leishmania major p450 reductase, putative 0.0022 0.0063 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0022 0.0063 1
Brugia malayi hypothetical protein 0.0231 0.4075 0.4075
Loa Loa (eye worm) hypothetical protein 0.0048 0.0565 0.0565
Onchocerca volvulus 0.0048 0.0565 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0549 0.0489
Schistosoma mansoni single-minded 0.0047 0.0549 0.0489
Trichomonas vaginalis sulfite reductase, putative 0.0022 0.0063 1
Brugia malayi FAD binding domain containing protein 0.0022 0.0063 0.0063
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0022 0.0063 0.2032
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.4075 0.4038
Brugia malayi PAS domain containing protein 0.0047 0.0549 0.0549
Loa Loa (eye worm) hypoxia-induced factor 1 0.0147 0.2463 0.2463

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Agonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation at 10 uM by scintillation proximity assay ChEMBL. 18514530
Activity (functional) Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation at 10 uM by scintillation proximity assay ChEMBL. 18514530
Activity (functional) Agonist activity at human P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate accumulation at 10 uM by scintillation proximity assay ChEMBL. 18514530

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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