Detailed information for compound 975008

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.313 | Formula: C18H13N3O5
  • H donors: 0 H acceptors: 4 LogP: 0.76 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)[n+]([O-])c(c([n+]2[O-])c1ccc(cc1)C(=O)OC)C#N
  • InChi: 1S/C18H13N3O5/c1-25-13-7-8-14-15(9-13)20(23)16(10-19)17(21(14)24)11-3-5-12(6-4-11)18(22)26-2/h3-9H,1-2H3
  • InChiKey: FERAKAVOXIACHF-UHFFFAOYSA-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
Echinococcus granulosus snurportin 1 0.0332 0.1844 0.4896
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0223 0.0592
Entamoeba histolytica hypothetical protein 0.0025 0.0056 0.2664
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.009 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0123 0.0328
Schistosoma mansoni hypothetical protein 0.0183 0.0974 0.5262
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.009 1
Schistosoma mansoni lamin 0.0029 0.0079 0.0383
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0027 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.009 1
Echinococcus granulosus zinc finger transcription factor gli2 0.066 0.3758 1
Schistosoma mansoni hypothetical protein 0.0037 0.0123 0.0627
Brugia malayi hypothetical protein 0.0039 0.0135 0.036
Echinococcus granulosus geminin 0.0183 0.0974 0.2576
Echinococcus multilocularis geminin 0.0183 0.0974 0.0967
Schistosoma mansoni hypothetical protein 0.0183 0.0974 0.5262
Brugia malayi RNA, U transporter 1 0.0088 0.0425 0.113
Echinococcus multilocularis musashi 0.0029 0.0079 0.007
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0027 0.0073
Loa Loa (eye worm) zinc finger protein 0.066 0.3758 1
Plasmodium vivax importin-beta 2, putative 0.0031 0.009 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0079 0.0209
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0056 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0027 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0223 0.0592
Entamoeba histolytica hypothetical protein 0.0039 0.0135 1
Leishmania major importin beta-1 subunit, putative 0.0025 0.0056 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0135 0.0127
Loa Loa (eye worm) hypothetical protein 0.0132 0.0679 0.1808
Echinococcus multilocularis lamin 0.0029 0.0079 0.007
Entamoeba histolytica hypothetical protein 0.0039 0.0135 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0027 0.0019
Echinococcus granulosus lamin 0.0029 0.0079 0.0188
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0056 1
Schistosoma mansoni importin beta-1 0.0031 0.009 0.0447
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0079 0.0209
Brugia malayi hypothetical protein 0.0132 0.0679 0.1808
Schistosoma mansoni lamin 0.0029 0.0079 0.0383
Brugia malayi Zinc finger, C2H2 type family protein 0.066 0.3758 1
Echinococcus granulosus lamin dm0 0.0029 0.0079 0.0188
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0123 0.0328
Echinococcus multilocularis snurportin 1 0.0332 0.1844 0.1837
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0135 0.0339
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0027 0.0073
Entamoeba histolytica hypothetical protein 0.0039 0.0135 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0027 0.5
Brugia malayi intermediate filament protein 0.0029 0.0079 0.0209
Schistosoma mansoni hypothetical protein 0.0332 0.1844 1
Brugia malayi Importin beta-1 subunit 0.0031 0.009 0.0241
Echinococcus multilocularis zinc finger transcription factor gli2 0.066 0.3758 0.3752
Loa Loa (eye worm) hypothetical protein 0.0017 0.0008 0.0022
Loa Loa (eye worm) hypothetical protein 0.0054 0.0223 0.0592
Echinococcus granulosus importin subunit beta 1 0.0031 0.009 0.0219
Echinococcus multilocularis lamin dm0 0.0029 0.0079 0.007
Schistosoma mansoni intermediate filament proteins 0.0029 0.0079 0.0383
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0223 0.0592
Onchocerca volvulus Huntingtin homolog 0.0132 0.0679 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0076 0.0201
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0008 0.0022
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0008 0.0022
Loa Loa (eye worm) hypothetical protein 0.0132 0.0679 0.1808
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0332 0.1844 0.4908
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0027 0.0051
Schistosoma mansoni hypothetical protein 0.0039 0.0135 0.0692
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0135 0.0692
Schistosoma mansoni ap endonuclease 0.002 0.0027 0.0104
Plasmodium falciparum importin beta, putative 0.0031 0.009 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0056 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0079 0.0209
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0056 1
Schistosoma mansoni ap endonuclease 0.002 0.0027 0.0104
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0027 0.5
Onchocerca volvulus Huntingtin homolog 0.0132 0.0679 1
Echinococcus granulosus intermediate filament protein 0.0029 0.0079 0.0188
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0079 0.0209
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0027 0.5
Entamoeba histolytica hypothetical protein 0.0039 0.0135 1
Echinococcus multilocularis importin subunit beta 1 0.0031 0.009 0.0082
Loa Loa (eye worm) hypothetical protein 0.0031 0.009 0.0241
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0008 0.0022

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.16 uM Antimalarial activity after 48 hrs against chloroquine-sensitive Plasmodium falciparum 3D7 by [3H]hypoxanthine uptake ChEMBL. 18215443
Inhibition (functional) = 90 % Antimicrobial activity against Mycobacterium tuberculosis H37Rv at 6.25 ug/ml by microplate alamar blue assay ChEMBL. 19058970
MIC (functional) = 3.13 ug ml-1 Antimicrobial activity against Mycobacterium tuberculosis H37Rv by microplate alamar blue assay ChEMBL. 19058970

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18215443

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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