Detailed information for compound 226436

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.25 | Formula: C14H12N5O4P--
  • H donors: 2 H acceptors: 7 LogP: -0.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(O)c2c(n1)n(cn2)Cc1ccccc1/C=C\P(=O)([O-])[O-]
  • InChi: 1S/C14H14N5O4P/c15-14-17-12-11(13(20)18-14)16-8-19(12)7-10-4-2-1-3-9(10)5-6-24(21,22)23/h1-6,8H,7H2,(H2,21,22,23)(H3,15,17,18,20)/p-2/b6-5+
  • InChiKey: ZIHFEHLASQGCRW-AATRIKPKSA-L  


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
Loa Loa (eye worm) uridine phosphorylase 0.0064 0.0544 0.1445
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0181 0.0277
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.0205 0.3659
Loa Loa (eye worm) hypothetical protein 0.0101 0.1001 0.3202
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0357 0.2261
Toxoplasma gondii Purine nucleoside phosphorylase 0.0064 0.0544 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0244 0.277 0.2708
Echinococcus granulosus methylthioadenosine phosphorylase 0.0064 0.0544 0.1324
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0212 0.013
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.0357 0.0783
Brugia malayi uridine phosphorylase family protein 0.0064 0.0544 0.111
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0291 0.0795
Treponema pallidum pfs protein (pfs) 0.0064 0.0544 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0411 0.0935
Plasmodium falciparum heat shock protein 90 0.0033 0.0168 0.2968
Schistosoma mansoni patched 1 0.0043 0.0291 0.0363
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0357 0.2261
Echinococcus granulosus Niemann Pick C1 protein 0.0101 0.1001 0.264
Brugia malayi hypothetical protein 0.0037 0.0212 0.013
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.0168 0.3091
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0064 0.0544 0.1508
Echinococcus granulosus heat shock protein 0.0033 0.0168 0.0241
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0291 0.0595
Echinococcus multilocularis expressed conserved protein 0.0095 0.0926 0.0848
Echinococcus granulosus purine nucleoside phosphorylase 0.0308 0.3556 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0357 0.0783
Echinococcus granulosus purine nucleoside phosphorylase 0.0308 0.3556 1
Loa Loa (eye worm) hypothetical protein 0.0242 0.2744 0.9903
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0085 0.0212
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0102 0.102 0.2515
Loa Loa (eye worm) hypothetical protein 0.0043 0.0291 0.0473
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0357 0.0783
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0064 0.0544 0.1508
Plasmodium falciparum purine nucleoside phosphorylase 0.0064 0.0544 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0064 0.0544 1
Leishmania major methylthioadenosine phosphorylase, putative 0.0064 0.0544 1
Schistosoma mansoni hypothetical protein 0.0037 0.0212 0.013
Schistosoma mansoni uridine phosphorylase 0.0064 0.0544 0.111
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0357 0.0783
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0064 0.0544 1
Schistosoma mansoni hypothetical protein 0.0049 0.0367 0.0586
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.0357 0.0783
Echinococcus granulosus purine nucleoside phosphorylase 0.0308 0.3556 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0064 0.0544 0.111
Toxoplasma gondii phosphorylase family protein 0.0064 0.0544 1
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Echinococcus multilocularis purine nucleoside phosphorylase 0.0308 0.3556 0.3501
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0085 0.0212
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0308 0.3556 1
Schistosoma mansoni survival motor neuron protein 0.0049 0.0367 0.0586
Treponema pallidum uridine phosphorylase (udp) 0.0064 0.0544 1
Giardia lamblia UPL-1 0.0064 0.0544 0.1324
Entamoeba histolytica hypothetical protein 0.0064 0.0544 0.4514
Entamoeba histolytica hypothetical protein 0.0037 0.0212 0.0527
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0291 0.0595
Echinococcus multilocularis purine nucleoside phosphorylase 0.0308 0.3556 0.3501
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0064 0.0544 0.4514
Echinococcus granulosus survival motor neuron protein 1 0.0242 0.2744 0.7662
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0357 0.0783
Mycobacterium tuberculosis Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase 0.0064 0.0544 0.1324
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0064 0.0544 0.4514
Echinococcus multilocularis purine nucleoside phosphorylase 0.0308 0.3556 0.3501
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0244 0.277 0.7734
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0357 0.5917
Brugia malayi CHE-14 protein 0.0043 0.0291 0.0363
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.0205 0.0347
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0308 0.3556 1
Echinococcus granulosus Niemann Pick C1 protein 0.0144 0.1535 0.4177
Echinococcus multilocularis purine nucleoside phosphorylase 0.0244 0.277 0.2708
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0308 0.3556 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0144 0.1535 0.1463
Echinococcus multilocularis protein dispatched 1 0.0049 0.0367 0.0285
Entamoeba histolytica hypothetical protein 0.0037 0.0212 0.0527
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Brugia malayi hypothetical protein 0.0242 0.2744 0.7604
Trypanosoma brucei uridine phosphorylase 0.0064 0.0544 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.0205 0.0983
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.0168 0.3091
Schistosoma mansoni methylthioadenosine phosphorylase 0.0064 0.0544 0.111
Entamoeba histolytica hypothetical protein 0.0037 0.0212 0.0527
Loa Loa (eye worm) hypothetical protein 0.0048 0.0357 0.0724
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0064 0.0544 0.0464
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0064 0.0544 0.1508
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0064 0.0544 0.4514
Brugia malayi Niemann-Pick C1 protein precursor 0.0101 0.1001 0.2459
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0357 0.5917
Giardia lamblia Heat shock protein HSP 90-alpha 0.0033 0.0168 0.0241
Mycobacterium leprae probable uridine phosphorylase 0.0064 0.0544 0.1324
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0064 0.0544 1
Toxoplasma gondii phosphorylase family protein 0.0064 0.0544 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0357 0.0783
Loa Loa (eye worm) hypothetical protein 0.0048 0.0357 0.0724
Loa Loa (eye worm) hypothetical protein 0.0036 0.0205 0.0142
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.0357 0.2261
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0291 0.0473
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0064 0.0544 0.1508
Loa Loa (eye worm) hypothetical protein 0.0244 0.277 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0181 0.0277
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0357 0.0783
Echinococcus granulosus purine nucleoside phosphorylase 0.0308 0.3556 1
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0064 0.0544 1
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Echinococcus multilocularis Niemann Pick C1 protein 0.0101 0.1001 0.0924
Chlamydia trachomatis AMP nucleosidase 0.0064 0.0544 1
Trypanosoma cruzi heat shock protein 90, putative 0.0033 0.0168 0.3091
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0064 0.0544 0.1324
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0212 0.0129
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0308 0.3556 1
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0064 0.0544 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0367 0.0586
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0026 0.0085 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0026 0.0085 0.1555
Schistosoma mansoni uridine phosphorylase 0.0064 0.0544 0.111
Echinococcus multilocularis heat shock protein 0.0033 0.0168 0.0084
Echinococcus granulosus heat shock protein 90 0.0033 0.0168 0.0241
Echinococcus multilocularis uridine phosphorylase 1 0.0064 0.0544 0.0464
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0064 0.0544 0.1508
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.0544 0.1508
Schistosoma mansoni hypothetical protein 0.0042 0.0272 0.0307
Trichomonas vaginalis heat shock protein, putative 0.0033 0.0168 0.0447
Trypanosoma cruzi Heat shock protein 83, putative 0.0033 0.0168 0.3091
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0064 0.0544 0.1508
Schistosoma mansoni hypothetical protein 0.0042 0.0272 0.0307
Echinococcus granulosus purine nucleoside phosphorylase 0.0308 0.3556 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0101 0.1001 1
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0181 0.0277
Mycobacterium ulcerans bifunctional Mta/Sah nucleosidase Mtn 0.0064 0.0544 0.1324
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.0357 0.0783
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.0357 0.0783
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0064 0.0544 0.4514
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0064 0.0544 0.4514
Loa Loa (eye worm) hypothetical protein 0.0048 0.0357 0.0724
Onchocerca volvulus 0.0049 0.0367 0.0032
Schistosoma mansoni hypothetical protein 0.0042 0.0272 0.0307
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0064 0.0544 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0064 0.0544 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0205 0.0142
Schistosoma mansoni purine nucleoside phosphorylase 0.0308 0.3556 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0064 0.0544 0.1445
Trypanosoma cruzi heat shock protein 85, putative 0.0033 0.0168 0.3091
Entamoeba histolytica hypothetical protein 0.0037 0.0212 0.0527
Trypanosoma cruzi heat shock protein 90, putative 0.0026 0.0085 0.1555
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0034 0.0181 0.0277
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0357 0.0783
Giardia lamblia 5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase 0.0064 0.0544 0.1324
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0357 0.0556
Echinococcus granulosus uridine phosphorylase 1 0.0064 0.0544 0.1324
Schistosoma mansoni methylthioadenosine phosphorylase 0.0064 0.0544 0.111
Echinococcus multilocularis purine nucleoside phosphorylase 0.0308 0.3556 0.3501
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0357 0.0556
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0308 0.3556 1
Brugia malayi MTAP 0.0064 0.0544 0.111
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0308 0.3556 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0036 0.0205 0.0347
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0085 0.0212
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0064 0.0544 0.4514
Echinococcus multilocularis purine nucleoside phosphorylase 0.0308 0.3556 0.3501
Echinococcus granulosus purine nucleoside phosphorylase 0.0308 0.3556 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0212 0.0367
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.0544 0.1508
Loa Loa (eye worm) hypothetical protein 0.0036 0.0205 0.0142
Echinococcus multilocularis protein patched 0.0043 0.0291 0.0208
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0291 0.0208
Leishmania major nucleoside phosphorylase-like protein 0.0064 0.0544 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0064 0.0544 0.1508
Loa Loa (eye worm) hypothetical protein 0.0036 0.0205 0.0142
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0357 0.5917
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0357 0.0556
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Echinococcus granulosus purine nucleoside phosphorylase 0.0308 0.3556 1
Schistosoma mansoni hypothetical protein 0.0042 0.0272 0.0307
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Echinococcus multilocularis survival motor neuron protein 1 0.0242 0.2744 0.2683
Echinococcus multilocularis heat shock protein 90 0.0033 0.0168 0.0084
Mycobacterium ulcerans hypothetical protein 0.0048 0.0357 0.0783
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0308 0.3556 1
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819
Echinococcus granulosus purine nucleoside phosphorylase 0.0308 0.3556 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0308 0.3556 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0064 0.0544 0.1324
Mycobacterium ulcerans 5'-methylthioadenosine phosphorylase 0.0064 0.0544 0.1324
Loa Loa (eye worm) hypothetical protein 0.0036 0.0205 0.0142
Mycobacterium tuberculosis Hypothetical protein 0.0064 0.0544 0.1324
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0064 0.0544 1
Echinococcus granulosus expressed conserved protein 0.0095 0.0926 0.2423
Echinococcus multilocularis purine nucleoside phosphorylase 0.0308 0.3556 0.3501
Leishmania major heat shock protein 83-1 0.0033 0.0168 0.1819

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 85 nM Inhibitory concentration against calf spleen purine nucleoside phosphorylase in the presence of 50 mM (pi) orthophosphonate ChEMBL. No reference
IC50 (binding) = 155 nM Inhibitory concentration against human erythrocytic purine nucleoside phosphorylase in the presence of 50 mM (pi) orthophosphonate ChEMBL. No reference
Ki (binding) = 0.8 nM Inhibitory activity against calf spleen purine nucleoside phosphorylase in the presence of 1 mM (pi) orthophosphonate ChEMBL. No reference
Ki (binding) = 3.2 nM Inhibitory activity against human erythrocytic purine nucleoside phosphorylase in the presence of 1 mM (pi) orthophosphonate 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.
 
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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