Detailed information for compound 1142258

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.303 | Formula: C17H12F3N5O4
  • H donors: 0 H acceptors: 5 LogP: 2.66 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cn2c(n1)OC[C@H](C2)Oc1nccc(c1)c1ccc(nc1)C(F)(F)F
  • InChi: 1S/C17H12F3N5O4/c18-17(19,20)13-2-1-11(6-22-13)10-3-4-21-15(5-10)29-12-7-24-8-14(25(26)27)23-16(24)28-9-12/h1-6,8,12H,7,9H2/t12-/m0/s1
  • InChiKey: ZMFISXCFFDSXPI-LBPRGKRZSA-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
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.1029 0.3434
Schistosoma mansoni lamin 0.0031 0.2997 0.2194
Echinococcus multilocularis musashi 0.0031 0.2997 0.2925
Schistosoma mansoni intermediate filament proteins 0.0031 0.2997 0.2194
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0399 0.1333
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.1029 0.5
Onchocerca volvulus 0.0031 0.2997 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 1 1
Echinococcus multilocularis lamin dm0 0.0031 0.2997 0.2925
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.1029 0.5
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1029 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.1029 0.5
Schistosoma mansoni lamin 0.0031 0.2997 0.2194
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.1029 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.007 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.1029 0.5
Brugia malayi intermediate filament protein 0.0031 0.2997 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.2997 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.1029 0.0937
Trichomonas vaginalis ap endonuclease, putative 0.002 0.1029 0.5
Echinococcus multilocularis lamin 0.0031 0.2997 0.2925
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.1029 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.007 1 1
Echinococcus granulosus lamin dm0 0.0031 0.2997 0.2925
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.1029 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 1 1
Onchocerca volvulus 0.0031 0.2997 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.007 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.2997 1
Echinococcus granulosus intermediate filament protein 0.0031 0.2997 0.2925
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.1029 0.0937
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.1029 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0102 0.0342
Loa Loa (eye worm) hypothetical protein 0.0031 0.2895 0.9658
Loa Loa (eye worm) hypothetical protein 0.0031 0.2997 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.1029 0.2424
Echinococcus granulosus lamin 0.0031 0.2997 0.2925
Loa Loa (eye worm) intermediate filament protein 0.0031 0.2997 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.1029 0.5

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 3 uM Antituberculosis activity against Mycobacterium tuberculosis H37Rv under aerobic conditions by microplate alamar blue assay ChEMBL. 21846109
MIC (functional) = 27 uM Antituberculosis activity against Mycobacterium tuberculosis H37Rv under anaerobic conditions by fluorescence based low-oxygen-recovery assay ChEMBL. 21846109

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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