Detailed information for compound 978927

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.313 | Formula: C15H17N3O4
  • H donors: 0 H acceptors: 3 LogP: 1.65 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(Cc1ccco1)Cc1ccc(cc1)[N+](=O)[O-])N(C)C
  • InChi: 1S/C15H17N3O4/c1-16(2)15(19)17(11-14-4-3-9-22-14)10-12-5-7-13(8-6-12)18(20)21/h3-9H,10-11H2,1-2H3
  • InChiKey: MRJALVOFKFJSMR-UHFFFAOYSA-N  

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
Trichomonas vaginalis conserved hypothetical protein 0.0223 0.1113 0.1113
Echinococcus granulosus purine nucleoside phosphorylase 0.1077 1 1
Leishmania major trypanothione reductase 0.0335 0.2278 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0854 0.7679 0.7679
Trypanosoma cruzi trypanothione reductase, putative 0.0335 0.2278 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1077 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0223 0.1113 0.1113
Echinococcus multilocularis purine nucleoside phosphorylase 0.1077 1 1
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0223 0.1113 0.1113
Schistosoma mansoni methylthioadenosine phosphorylase 0.0223 0.1113 0.1113
Treponema pallidum uridine phosphorylase (udp) 0.0223 0.1113 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.1077 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0854 0.7679 0.7679
Leishmania major methylthioadenosine phosphorylase, putative 0.0223 0.1113 0.4886
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.1077 1 0.5
Trypanosoma brucei uridine phosphorylase 0.0223 0.1113 0.4886
Brugia malayi MTAP 0.0223 0.1113 0.1113
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0223 0.1113 0.5
Loa Loa (eye worm) glutathione reductase 0.0335 0.2278 0.1774
Echinococcus granulosus thioredoxin glutathione reductase 0.0335 0.2278 0.2278
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0223 0.1113 0.1113
Trichomonas vaginalis conserved hypothetical protein 0.0223 0.1113 0.1113
Echinococcus multilocularis purine nucleoside phosphorylase 0.1077 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1077 1 1
Plasmodium falciparum glutathione reductase 0.0335 0.2278 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0223 0.1113 0.5
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.1077 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0223 0.1113 0.5
Mycobacterium tuberculosis Hypothetical protein 0.0223 0.1113 0.1113
Treponema pallidum pfs protein (pfs) 0.0223 0.1113 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1077 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0116 0 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.1077 1 1
Plasmodium falciparum thioredoxin reductase 0.0335 0.2278 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0223 0.1113 0.4886
Plasmodium falciparum purine nucleoside phosphorylase 0.0223 0.1113 0.4886
Echinococcus multilocularis purine nucleoside phosphorylase 0.1077 1 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0223 0.1113 0.5
Toxoplasma gondii thioredoxin reductase 0.0335 0.2278 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0223 0.1113 0.5
Leishmania major nucleoside phosphorylase-like protein 0.0223 0.1113 0.4886
Schistosoma mansoni purine nucleoside phosphorylase 0.1077 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1077 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0223 0.1113 0.5
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0223 0.1113 0.4886
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0223 0.1113 0.1113
Schistosoma mansoni purine nucleoside phosphorylase 0.1077 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0854 0.7679 0.7679
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0223 0.1113 0.4886
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0223 0.1113 0.4886
Schistosoma mansoni methylthioadenosine phosphorylase 0.0223 0.1113 0.1113
Chlamydia trachomatis AMP nucleosidase 0.0223 0.1113 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0223 0.1113 0.1113
Echinococcus granulosus purine nucleoside phosphorylase 0.1077 1 1
Giardia lamblia UPL-1 0.0223 0.1113 0.1113
Plasmodium vivax glutathione reductase, putative 0.0335 0.2278 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0223 0.1113 0.4886
Loa Loa (eye worm) thioredoxin reductase 0.0335 0.2278 0.1774
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0223 0.1113 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0223 0.1113 0.1113
Entamoeba histolytica hypothetical protein 0.0223 0.1113 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0335 0.2278 0.2278
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0116 0 0.5
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.1077 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0223 0.1113 0.1113
Toxoplasma gondii Purine nucleoside phosphorylase 0.0223 0.1113 0.4886
Brugia malayi glutathione reductase 0.0335 0.2278 0.2278
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0223 0.1113 0.1113
Mycobacterium leprae probable uridine phosphorylase 0.0223 0.1113 0.1113
Schistosoma mansoni uridine phosphorylase 0.0223 0.1113 0.1113
Trypanosoma brucei trypanothione reductase 0.0335 0.2278 1
Loa Loa (eye worm) hypothetical protein 0.0854 0.7679 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0223 0.1113 0.4886
Echinococcus granulosus uridine phosphorylase 1 0.0223 0.1113 0.1113
Plasmodium vivax thioredoxin reductase, putative 0.0335 0.2278 1
Toxoplasma gondii phosphorylase family protein 0.0223 0.1113 0.4886
Toxoplasma gondii phosphorylase family protein 0.0223 0.1113 0.4886
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0223 0.1113 0.1113
Schistosoma mansoni methylthioadenosine phosphorylase 0.0223 0.1113 0.1113
Echinococcus multilocularis purine nucleoside phosphorylase 0.1077 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1077 1 1
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.1077 1 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0223 0.1113 0.1113
Echinococcus granulosus purine nucleoside phosphorylase 0.1077 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0223 0.1113 0.4886
Echinococcus multilocularis purine nucleoside phosphorylase 0.1077 1 1
Brugia malayi uridine phosphorylase family protein 0.0223 0.1113 0.1113
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0223 0.1113 0.1113
Schistosoma mansoni uridine phosphorylase 0.0223 0.1113 0.1113
Brugia malayi Thioredoxin reductase 0.0335 0.2278 0.2278
Echinococcus granulosus purine nucleoside phosphorylase 0.1077 1 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.0223 0.1113 0.1113
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0335 0.2278 0.2278
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0223 0.1113 0.1113
Echinococcus multilocularis uridine phosphorylase 1 0.0223 0.1113 0.1113
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0223 0.1113 0.1113
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0223 0.1113 0.1113

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17.5 uM Antiproliferative activity against human KB cells after 48 hrs by MTT assay ChEMBL. 18514972
IC50 (functional) = 35.4 uM Antiproliferative activity against human K562 cells after 48 hrs by MTT assay ChEMBL. 18514972

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18514972

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

No literature references available for this target.

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