Detailed information for compound 977681

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 297.148 | Formula: C12H13BrN2O2
  • H donors: 1 H acceptors: 2 LogP: 2.64 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)NN1C(=O)CC(C1=O)(C)C
  • InChi: 1S/C12H13BrN2O2/c1-12(2)7-10(16)15(11(12)17)14-9-5-3-8(13)4-6-9/h3-6,14H,7H2,1-2H3
  • InChiKey: CQEMVQFIVPQFTC-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
Onchocerca volvulus 0.0166 0.1307 0.4185
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0359 0.3122 0.3122
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.01 0.0681 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0199 0.1617 1
Leishmania major endonuclease G, putative 0.01 0.0681 1
Onchocerca volvulus 0.0166 0.1307 0.4185
Trypanosoma brucei endonuclease G, putative 0.01 0.0681 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0138 0.1038 0.5
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0166 0.1307 0.1307
Onchocerca volvulus 0.0199 0.1617 0.5178
Trypanosoma brucei endonuclease G, putative 0.01 0.0681 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1307 0.1307
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0199 0.1617 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0199 0.1617 1
Echinococcus multilocularis ectonucleotide 0.014 0.106 0.106
Brugia malayi Thrombospondin type 1 domain containing protein 0.0359 0.3122 0.3122
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0166 0.1307 0.1307
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0061 0.0318 0.197
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0166 0.1307 0.1307
Loa Loa (eye worm) hypothetical protein 0.0166 0.1307 0.1307
Brugia malayi endonuclease G, mitochondrial precursor 0.01 0.0681 0.0681
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.014 0.106 0.106
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.109 1 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0166 0.1307 0.1307
Loa Loa (eye worm) hypothetical protein 0.0166 0.1307 0.1307
Trypanosoma cruzi endonuclease G, putative 0.01 0.0681 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.109 1 1
Trypanosoma brucei endonuclease G, putative 0.01 0.0681 1
Onchocerca volvulus 0.0359 0.3122 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.109 1 1
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.01 0.0681 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0199 0.1617 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0199 0.1617 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1307 0.1307
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0199 0.1617 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.1307 0.1307
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0199 0.1617 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1307 0.1307
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0199 0.1617 0.1617
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1307 0.1307
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.01 0.0681 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1307 0.1307
Loa Loa (eye worm) hypothetical protein 0.014 0.106 0.106
Echinococcus granulosus Endonuclease G 0.01 0.0681 0.0681
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0061 0.0318 0.4675
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.014 0.106 0.106
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0199 0.1617 1
Leishmania major hypothetical protein, conserved 0.0061 0.0318 0.4675
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1307 0.1307
Echinococcus granulosus ectonucleotide 0.014 0.106 0.106
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0199 0.1617 0.1617
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1307 0.1307
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.109 1 1
Schistosoma mansoni endonuclease related 0.01 0.0681 0.0681
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0199 0.1617 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0166 0.1307 0.1307
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1307 0.1307
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1307 0.1307
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1307 0.1307
Trypanosoma cruzi hypothetical protein, conserved 0.0061 0.0318 0.4675
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.01 0.0681 1
Schistosoma mansoni hypothetical protein 0.0359 0.3122 0.3122
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0199 0.1617 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0061 0.0318 0.197
Echinococcus multilocularis Endonuclease G 0.01 0.0681 0.0681
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1307 0.1307
Trypanosoma cruzi hypothetical protein, conserved 0.0061 0.0318 0.4675
Trypanosoma cruzi endonuclease G, putative 0.01 0.0681 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 100 mg kg-1 Anticonvulsant activity in ip dosed CF1 albino mouse assessed as inhibition of maximal electroshock-induced electrical stimulus after 1 hr ChEMBL. 18375131
Activity (functional) = 300 mg kg-1 Anticonvulsant activity in ip dosed CF1 albino mouse assessed as inhibition of maximal electroshock-induced electrical stimulus after 0.5 hr ChEMBL. 18375131
Activity (functional) = 300 mg kg-1 Anticonvulsant activity in ip dosed CF1 albino mouse assessed as inhibition of maximal electroshock-induced electrical stimulus after 4 hrs ChEMBL. 18375131
Activity (ADMET) = 300 mg kg-1 Neurotoxicity in ip dosed CF1 albino mouse after 0.5 hr by rotarod test ChEMBL. 18375131

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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