Detailed information for compound 452655

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 224.213 | Formula: C10H12N2O4
  • H donors: 1 H acceptors: 2 LogP: 0.29 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H]1CO[C@H](OC1)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C10H12N2O4/c11-8-5-15-10(16-6-8)7-1-3-9(4-2-7)12(13)14/h1-4,8,10H,5-6,11H2/t8-,10-
  • InChiKey: KITRMISGIRRUFX-CZMCAQCFSA-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
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0181 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0181 0.0126 0.0126
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0181 0.0126 0.0126
Echinococcus multilocularis serotonin transporter 0.1068 1 1
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0181 0.0126 0.0126
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0181 0.0126 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0181 0.0126 0.5
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0181 0.0126 0.5
Plasmodium falciparum amino acid transporter, putative 0.0181 0.0126 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0181 0.0126 0.0126
Loa Loa (eye worm) norepinephrine transporter 0.1068 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0181 0.0126 0.5
Loa Loa (eye worm) hypothetical protein 0.0181 0.0126 0.0126
Onchocerca volvulus 0.0181 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.1068 1 1
Toxoplasma gondii hypothetical protein 0.0181 0.0126 0.5
Schistosoma mansoni sodium-dependent amino acid transporter 0.0181 0.0126 0.0126
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0181 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0181 0.0126 0.0126
Echinococcus granulosus serotonin transporter 0.1068 1 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.034 0.19 0.19
Onchocerca volvulus 0.0181 0.0126 0.0126
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0181 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0181 0.0126 0.0126
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0181 0.0126 0.0126
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0181 0.0126 0.0126
Plasmodium vivax hypothetical protein, conserved 0.0181 0.0126 0.5
Plasmodium vivax amine transporter, putative 0.0181 0.0126 0.5
Brugia malayi hypothetical protein 0.0181 0.0126 0.0126
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0181 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.1068 1 1
Plasmodium falciparum transporter, putative 0.0181 0.0126 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.1068 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0181 0.0126 0.0126
Schistosoma mansoni sodium/chloride dependent transporter 0.0181 0.0126 0.0126
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.034 0.19 0.19
Echinococcus multilocularis sodium and chloride dependent glycine 0.0181 0.0126 0.0126
Brugia malayi Protein-tyrosine phosphatase containing protein 0.034 0.19 0.19
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0181 0.0126 0.0126
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0181 0.0126 0.0126
Echinococcus granulosus sodium and chloride dependent glycine 0.0181 0.0126 0.0126
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0181 0.0126 0.0126
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0181 0.0126 0.0126
Schistosoma mansoni sodium/chloride dependent transporter 0.0181 0.0126 0.0126
Loa Loa (eye worm) serotonin transporter b 0.1068 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.0126 0.0126
Echinococcus granulosus sodium and chloride dependent glycine 0.0181 0.0126 0.0126
Treponema pallidum sodium- and chloride- dependent transporter 0.1068 1 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0181 0.0126 0.0126
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0181 0.0126 0.0126
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0181 0.0126 0.0126
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0181 0.0126 0.0126
Loa Loa (eye worm) solute carrier family 6 member 4 0.1068 1 1
Echinococcus multilocularis sodium and chloride dependent glycine 0.0181 0.0126 0.0126
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0181 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0181 0.0126 0.0126
Toxoplasma gondii hypothetical protein 0.0181 0.0126 0.5
Onchocerca volvulus 0.0181 0.0126 0.0126
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0181 0.0126 0.0126
Onchocerca volvulus 0.1068 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0181 0.0126 0.0126
Loa Loa (eye worm) protein-tyrosine phosphatase 0.034 0.19 0.19
Loa Loa (eye worm) hypothetical protein 0.1068 1 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.0126 0.0126
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1068 1 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.034 0.19 0.19

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 190 mM Inhibition of bovine brain PKC ChEMBL. 17609123
Inhibition (functional) = 42 % Antiinflammatory activity in Kunming mouse assessed as inhibition of xylene-induced ear edema at 20 mg/kg, po after 24 hrs ChEMBL. 17609123
Inhibition (functional) = 42 % Antiinflammatory activity in Kunming mouse assessed as inhibition of xylene-induced ear edema at 20 mg/kg, po after 24 hrs ChEMBL. 17609123
Time (ADMET) = 117.7 s Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 45 mins ChEMBL. 17609123
Time (ADMET) = 117.7 s Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 45 mins ChEMBL. 17609123
Time (ADMET) = 118.6 s Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 60 mins ChEMBL. 17609123
Time (ADMET) = 118.6 s Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 60 mins ChEMBL. 17609123
Time (ADMET) = 118.9 s Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 90 mins ChEMBL. 17609123
Time (ADMET) = 118.9 s Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 90 mins ChEMBL. 17609123
Time (ADMET) = 119.5 s Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 30 mins ChEMBL. 17609123
Time (ADMET) = 119.5 s Gastrointestinal toxicity in mouse assessed as tail bleeding time at 200 mg/kg, po after 30 mins ChEMBL. 17609123

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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