Detailed information for compound 423935

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.372 | Formula: C12H25N7O3
  • H donors: 5 H acceptors: 3 LogP: -0.59 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN[C@H](C(=O)N[C@@H]1CCCNC1)CCCNC(=N)N[N+](=O)[O-]
  • InChi: 1S/C12H25N7O3/c1-14-10(5-3-7-16-12(13)18-19(21)22)11(20)17-9-4-2-6-15-8-9/h9-10,14-15H,2-8H2,1H3,(H,17,20)(H3,13,16,18)/t9-,10+/m1/s1
  • InChiKey: GKXXRRBFZPZEMJ-ZJUUUORDSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Nitric-oxide synthase, brain Starlite/ChEMBL References

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 ubiquitin conjugating enzyme protein 13 0.0037 1 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0037 1 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0037 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0027 0.5031 0.2313
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0037 1 1
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0037 1 1
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0037 1 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0037 1 1
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0037 1 1
Giardia lamblia Hypothetical protein 0.0024 0.3536 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0027 0.5031 0.5031
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0037 1 1
Chlamydia trachomatis sulfite reductase 0.0017 0 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0037 1 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0037 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0027 0.5031 0.5031
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0037 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0027 0.5031 0.2313
Brugia malayi flavodoxin family protein 0.0027 0.5031 0.5031
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0037 1 1
Brugia malayi FAD binding domain containing protein 0.0027 0.5031 0.5031
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0037 1 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0024 0.3536 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0027 0.5031 0.2313
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0027 0.5031 0.5031
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0027 0.5031 0.5031
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0037 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0027 0.5031 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0027 0.5031 0.5031
Leishmania major p450 reductase, putative 0.0027 0.5031 0.2313
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0027 0.5031 0.5031
Loa Loa (eye worm) hypothetical protein 0.0027 0.5031 0.5031
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0037 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.26 uM Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay ChEMBL. 17239601
Ki (binding) = 2.26 uM Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay ChEMBL. 17239601
Ki (binding) = 174 uM Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay ChEMBL. 17239601
Ki (binding) = 174 uM Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay ChEMBL. 17239601
Ki (binding) = 242 uM Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay ChEMBL. 17239601
Ki (binding) = 242 uM Inhibition of mouse recombinant iNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay ChEMBL. 17239601
Ratio Ki (binding) = 77 Selectivity of rat recombinant nNOS over bovine recombinant eNOS ChEMBL. 17239601
Ratio Ki (binding) = 107 Selectivity of rat recombinant nNOS over mouse recombinant iNOS ChEMBL. 17239601

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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