Detailed information for compound 36959

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 716.742 | Formula: C31H44N10O10
  • H donors: 12 H acceptors: 10 LogP: -5.24 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 3
  • SMILES: OCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2)CC(=O)O)CCCNC(=N)N)NC(=O)[C@@H]1CCCN1
  • InChi: 1S/C31H44N10O10/c32-31(33)35-10-4-8-20(39-29(49)23(15-42)41-27(47)19-7-3-9-34-19)26(46)37-14-24(43)38-21(12-25(44)45)28(48)40-22(30(50)51)11-16-13-36-18-6-2-1-5-17(16)18/h1-2,5-6,13,19-23,34,36,42H,3-4,7-12,14-15H2,(H,37,46)(H,38,43)(H,39,49)(H,40,48)(H,41,47)(H,44,45)(H,50,51)(H4,32,33,35)/t19-,20?,21?,22?,23?/m0/s1
  • InChiKey: ONTZCAKDXJDDTQ-PTLIKGBSSA-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 bifunctional Mta/Sah nucleosidase Mtn 0.019 0.161 0.161
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.008 0.0343 0.0264
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0918 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0918 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0918 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.019 0.161 0.5
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.019 0.161 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.019 0.161 0.5
Echinococcus multilocularis uridine phosphorylase 1 0.019 0.161 0.0246
Echinococcus granulosus purine nucleoside phosphorylase 0.0918 1 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0918 1 1
Schistosoma mansoni uridine phosphorylase 0.019 0.161 0.0355
Treponema pallidum uridine phosphorylase (udp) 0.019 0.161 0.5
Treponema pallidum pfs protein (pfs) 0.019 0.161 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.019 0.161 0.0268
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.019 0.161 0.161
Echinococcus granulosus purine nucleoside phosphorylase 0.0918 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0918 1 1
Trichomonas vaginalis conserved hypothetical protein 0.019 0.161 0.0268
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0918 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0728 0.7809 0.7453
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0113 0.0717 0.0717
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0728 0.7809 0.7453
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.008 0.0343 0.0343
Plasmodium falciparum purine nucleoside phosphorylase 0.019 0.161 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0411 0.0136
Leishmania major methylthioadenosine phosphorylase, putative 0.019 0.161 0.5
Toxoplasma gondii phosphorylase family protein 0.019 0.161 0.5
Mycobacterium tuberculosis Hypothetical protein 0.019 0.161 0.1542
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.019 0.161 0.0268
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.019 0.161 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.019 0.161 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0918 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0918 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.019 0.161 0.0268
Schistosoma mansoni calcium-activated potassium channel 0.0172 0.1398 0.0111
Echinococcus multilocularis purine nucleoside phosphorylase 0.0728 0.7809 0.7453
Toxoplasma gondii Purine nucleoside phosphorylase 0.019 0.161 0.5
Loa Loa (eye worm) hypothetical protein 0.0728 0.7809 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0918 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.019 0.161 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0918 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.019 0.161 0.0355
Echinococcus multilocularis purine nucleoside phosphorylase 0.0918 1 1
Toxoplasma gondii phosphorylase family protein 0.019 0.161 0.5
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0918 1 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0918 1 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.019 0.161 0.5
Schistosoma mansoni uridine phosphorylase 0.019 0.161 0.0355
Echinococcus granulosus purine nucleoside phosphorylase 0.0918 1 1
Trypanosoma brucei uridine phosphorylase 0.019 0.161 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.019 0.161 0.0355
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0057 0.0081 0.0081
Schistosoma mansoni hypothetical protein 0.0172 0.1398 0.0111
Echinococcus multilocularis methylthioadenosine phosphorylase 0.019 0.161 0.0246
Schistosoma mansoni methylthioadenosine phosphorylase 0.019 0.161 0.0355
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.019 0.161 0.0268
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0057 0.0081 0.0081
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0918 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.019 0.161 0.1542
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.019 0.161 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0918 1 1
Leishmania major nucleoside phosphorylase-like protein 0.019 0.161 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.019 0.161 0.5
Trichomonas vaginalis conserved hypothetical protein 0.019 0.161 0.0268
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0918 1 1
Loa Loa (eye worm) hypothetical protein 0.0172 0.1398 0.1452
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.019 0.161 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.019 0.161 0.0268
Echinococcus granulosus purine nucleoside phosphorylase 0.0918 1 1
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.019 0.161 0.5
Echinococcus granulosus uridine phosphorylase 1 0.019 0.161 0.0246
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.019 0.161 0.1542
Entamoeba histolytica hypothetical protein 0.019 0.161 0.5
Echinococcus granulosus methylthioadenosine phosphorylase 0.019 0.161 0.0246
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.019 0.161 0.1734
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.019 0.161 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.019 0.161 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.008 0.0343 0.0343
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.019 0.161 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.019 0.161 0.0268
Loa Loa (eye worm) uridine phosphorylase 0.019 0.161 0.1734
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.019 0.161 0.0268
Schistosoma mansoni purine nucleoside phosphorylase 0.0918 1 1
Chlamydia trachomatis AMP nucleosidase 0.019 0.161 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0918 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.87 uM Inhibition of collagen-induced human platelet aggregation. ChEMBL. No reference
T1/2 (ADMET) = 74 min T1/2 of the compound was evaluated in human plasma ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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