Detailed information for compound 86688

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.131 | Formula: C9H11N5O13P3----
  • H donors: 1 H acceptors: 9 LogP: -3.46 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: [NH-]=[N+]=N[C@@H]1C[C@@H](O[C@@H]1OP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C9H14N5O13P3/c1-4-3-14(9(16)11-7(4)15)6-2-5(12-13-10)8(24-6)25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5-6,8H,2H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/p-4/t5-,6-,8-/m1/s1
  • InChiKey: BKEQVUDVEUEISE-ATRFCDNQSA-J  


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
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0162 0.0172
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0209 0.0251
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0075 0.0025
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0209 0.0251
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.0406 0.0334
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1105 0.6023 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0432 0.2253 0.3679
Loa Loa (eye worm) hypothetical protein 0.0042 0.0075 0.0301
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0432 0.2253 1
Echinococcus multilocularis geminin 0.0396 0.2051 0.1992
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0209 0.0251
Brugia malayi beta-lactamase family protein 0.0042 0.0075 0.0025
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1105 0.6023 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0075 0.0301
Schistosoma mansoni hypothetical protein 0.0396 0.2051 0.334
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0432 0.2253 0.3662
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0162 0.2035
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0102 0.0406 0.0582
Schistosoma mansoni dihydroorotate dehydrogenase 0.1105 0.6023 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0432 0.2253 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0406 0.0582
Loa Loa (eye worm) RNA binding protein 0.0066 0.0209 0.2968
Schistosoma mansoni transcription factor LCR-F1 0.0081 0.0293 0.0391
Onchocerca volvulus 0.0042 0.0075 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.0563 1
Schistosoma mansoni hypothetical protein 0.01 0.0398 0.0567
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0432 0.2253 0.2195
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0075 0.0025
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1105 0.6023 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1105 0.6023 1
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0209 0.0251
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.0406 0.1522
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1105 0.6023 1
Echinococcus granulosus geminin 0.0396 0.2051 0.9074
Echinococcus granulosus tar DNA binding protein 0.0066 0.0209 0.0616
Schistosoma mansoni hypothetical protein 0.0081 0.0293 0.0391
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.0563 1
Brugia malayi MH2 domain containing protein 0.013 0.0563 0.0844
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1105 0.6023 1
Schistosoma mansoni hypothetical protein 0.0396 0.2051 0.334
Brugia malayi beta-lactamase 0.0042 0.0075 0.0025
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0102 0.0406 0.0334
Loa Loa (eye worm) hypothetical protein 0.0042 0.0075 0.0301
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0081 0.0293 0.1002
Leishmania major dihydroorotate dehydrogenase 0.1105 0.6023 1
Brugia malayi beta-lactamase family protein 0.0042 0.0075 0.0025
Loa Loa (eye worm) hypothetical protein 0.0042 0.0075 0.0301
Loa Loa (eye worm) hypothetical protein 0.0058 0.0162 0.2035
Loa Loa (eye worm) beta-lactamase 0.0042 0.0075 0.0301
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0209 0.2968
Plasmodium falciparum dihydroorotate dehydrogenase 0.1105 0.6023 0.5
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0209 0.0135
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1105 0.6023 1
Brugia malayi TAR-binding protein 0.0066 0.0209 0.0251
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0102 0.0406 0.1522
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0075 0.0301
Loa Loa (eye worm) hypothetical protein 0.0042 0.0075 0.0301
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0209 0.2968
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0432 0.2253 1
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0075 0.0124
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0406 0.0582
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1105 0.6023 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0162 0.0172
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1105 0.6023 1
Brugia malayi RNA binding protein 0.0066 0.0209 0.0251
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0209 0.0251
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0432 0.2253 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0432 0.2253 0.2195
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0075 0.0025
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0432 0.2253 1
Onchocerca volvulus 0.0042 0.0075 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0075 0.0301
Mycobacterium tuberculosis Possible penicillin-binding protein 0.027 0.1349 0.2142
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0432 0.2253 1
Trypanosoma brucei RNA helicase, putative 0.01 0.0398 0.066
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1105 0.6023 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0102 0.0406 0.6889
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0081 0.0293 0.022
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0102 0.0406 0.0582
Onchocerca volvulus 0.0042 0.0075 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0432 0.2253 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0432 0.2253 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1105 0.6023 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1105 0.6023 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0432 0.2253 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0209 0.0251
Brugia malayi hypothetical protein 0.0081 0.0293 0.0391

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.0036 uM The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT). ChEMBL. 1375962
Ki (binding) = 0.13 uM The compound was tested for the inhibition of human immunodeficiency virus-1 reverse transcriptase(HIV-1 RT). ChEMBL. 1375962

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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