Detailed information for compound 987681

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.356 | Formula: C15H20N6O6
  • H donors: 4 H acceptors: 9 LogP: -2.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.N#Cc1nonc1CN1CCC(CC1)Cc1c[nH]cn1.O
  • InChi: 1S/C13H16N6O.C2H2O4.H2O/c14-6-12-13(18-20-17-12)8-19-3-1-10(2-4-19)5-11-7-15-9-16-11;3-1(4)2(5)6;/h7,9-10H,1-5,8H2,(H,15,16);(H,3,4)(H,5,6);1H2
  • InChiKey: PCXLHLOWRQNIJK-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
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.673 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.673 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.673 0.673
Entamoeba histolytica hypothetical protein 0.0038 0.6375 0.9472
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.673 1
Entamoeba histolytica hypothetical protein 0.0038 0.6375 0.9472
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 1 1
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.673 0.673
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Loa Loa (eye worm) inositol-1 0.0039 0.673 0.673
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 1 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.673 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.673 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.673 0.673
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.6375 0.6375
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 1 1
Brugia malayi Inositol-1 0.0039 0.673 0.673
Entamoeba histolytica hypothetical protein 0.0038 0.6375 0.9472
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 1 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.673 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.673 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.5293 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.673 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.6375 0.6375
Schistosoma mansoni hypothetical protein 0.0038 0.6375 0.6375
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 1 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.5293 1
Entamoeba histolytica hypothetical protein 0.0038 0.6375 0.9472
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 1 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.673 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.6375 0.6375
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.673 0.673
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.673 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.673 1
Brugia malayi hypothetical protein 0.0038 0.6375 0.6375

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 0 % Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 2 assessed as inhibition of growth of epimastigotes at 25 uM after 5 days by MTT assay relative to control ChEMBL. 18706821

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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