Detailed information for compound 150040

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.241 | Formula: C13H9N5O5
  • H donors: 1 H acceptors: 5 LogP: 1.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)N(C1)/N=C/c1ncc(o1)c1ccccc1[N+](=O)[O-]
  • InChi: 1S/C13H9N5O5/c19-11-7-17(13(20)16-11)15-6-12-14-5-10(23-12)8-3-1-2-4-9(8)18(21)22/h1-6H,7H2,(H,16,19,20)/b15-6+
  • InChiKey: SCTRDEWBYXVUEJ-GIDUJCDVSA-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
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0325 0.0829
Schistosoma mansoni P2X receptor subunit 0.0068 0.0848 0.3223
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0082 0.0198
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0771 0.6778
Giardia lamblia Telomerase catalytic subunit 0.0166 0.2515 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0325 0.0829
Echinococcus multilocularis p2X purinoceptor 4 0.0068 0.0848 0.3223
Loa Loa (eye worm) hypothetical protein 0.0025 0.0127 0.1119
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.071 0.2677
Brugia malayi Bromodomain containing protein 0.0038 0.0348 0.032
Loa Loa (eye worm) hypothetical protein 0.0079 0.1038 0.9128
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.071 0.2677
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0325 0.5
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.026 0.5
Brugia malayi TAR-binding protein 0.0063 0.0771 0.0918
Schistosoma mansoni inositol monophosphatase 0.0037 0.0325 0.1158
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0085 0.1138 0.4369
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0325 0.1158
Echinococcus granulosus p2X purinoceptor 4 0.0068 0.0848 0.3223
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0771 0.292
Schistosoma mansoni bromodomain containing protein 0.0063 0.077 0.2916
Brugia malayi Bromodomain containing protein 0.0075 0.0968 0.1197
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0166 0.2515 1
Schistosoma mansoni hypothetical protein 0.0169 0.2562 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0166 0.2515 1
Echinococcus granulosus geminin 0.0169 0.2562 1
Echinococcus multilocularis geminin 0.0169 0.2562 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0082 0.0198
Brugia malayi Telomerase reverse transcriptase 0.0443 0.7187 1
Brugia malayi Inositol-1 0.0037 0.0325 0.0287
Schistosoma mansoni hypothetical protein 0.0169 0.2562 1
Schistosoma mansoni P2X receptor subunit 0.0068 0.0848 0.3223
Plasmodium vivax telomerase reverse transcriptase, putative 0.0166 0.2515 1
Brugia malayi Cation transporter family protein 0.0085 0.1138 0.1437
Schistosoma mansoni P2X receptor subunit 0.0068 0.0848 0.3223
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0771 0.292
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0325 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0422 0.3707
Loa Loa (eye worm) inositol-1 0.0037 0.0325 0.2859
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0771 0.292
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0325 0.5
Schistosoma mansoni inositol monophosphatase 0.0037 0.0325 0.1158
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0771 0.6778
Loa Loa (eye worm) RNA binding protein 0.0063 0.0771 0.6778
Loa Loa (eye worm) hypothetical protein 0.0085 0.1138 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.0325 0.5
Echinococcus granulosus tar DNA binding protein 0.0063 0.0771 0.292
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0308 0.1091
Echinococcus multilocularis p2X purinoceptor 4 0.0068 0.0848 0.3223
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0325 0.5
Plasmodium falciparum telomerase reverse transcriptase 0.0166 0.2515 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0325 0.5
Schistosoma mansoni P2X receptor subunit 0.0068 0.0848 0.3223
Loa Loa (eye worm) hypothetical protein 0.0085 0.1138 1
Echinococcus granulosus p2X purinoceptor 4 0.0068 0.0848 0.3223
Leishmania major telomerase reverse transcriptase, putative 0.0166 0.2515 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0325 0.0829
Loa Loa (eye worm) hypothetical protein 0.0038 0.0349 0.3072
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0085 0.1138 0.4369
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0771 0.292
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0325 0.0829
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0771 0.0918
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0166 0.2515 1
Brugia malayi RNA binding protein 0.0063 0.0771 0.0918
Brugia malayi hypothetical protein 0.0025 0.0127 0.0007
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.005 0.044
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0082 0.0198
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0325 0.1158
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0308 0.1091
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0771 0.292
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.026 0.5
Schistosoma mansoni hypothetical protein 0.0021 0.005 0.0071
Trypanosoma brucei telomerase reverse transcriptase 0.0166 0.2515 1
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0771 0.292
Loa Loa (eye worm) hypothetical protein 0.0071 0.0896 0.7872
Echinococcus multilocularis p2X purinoceptor 4 0.0068 0.0848 0.3223
Loa Loa (eye worm) hypothetical protein 0.0041 0.0389 0.3423
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0325 0.0829
Echinococcus granulosus p2X purinoceptor 4 0.0068 0.0848 0.3223

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0 Skeletal muscle relaxant activity expressed as Muscle relaxant activity grade at HTD in mice;0=none ChEMBL. 3806610
HTD (functional) > 800 mg kg-1 Highest tolerated dose (p.o.) in mice. ChEMBL. 3806610
HTD (functional) > 800 mg kg-1 Highest tolerated dose (p.o.) in mice. ChEMBL. 3806610
Inhibition (functional) = 0 % Inhibition of gastrocnemius twitch tension after a cumulative dose of 36.6 mg/kg iv in rats. ChEMBL. 3806610

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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