Detailed information for compound 1844139

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.392 | Formula: C21H19N3O6
  • H donors: 1 H acceptors: 4 LogP: 2.82 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[C@H]([C@]2(C1=C(C)/C(=N/NC(=O)c1ccc(cc1)[N+](=O)[O-])/CC2)C)c1cocc1
  • InChi: 1S/C21H19N3O6/c1-12-16(22-23-19(25)13-3-5-15(6-4-13)24(27)28)7-9-21(2)17(12)20(26)30-18(21)14-8-10-29-11-14/h3-6,8,10-11,18H,7,9H2,1-2H3,(H,23,25)/b22-16+/t18-,21+/m0/s1
  • InChiKey: QKAVUKHDSAPQPS-QQPRGAMSSA-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 intermediate filament protein 0.0026 0.0157 0.0168
Schistosoma mansoni ap endonuclease 0.002 0.0072 0.0073
Brugia malayi hypothetical protein 0.0232 0.2788 0.428
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.0623 0.0889
Schistosoma mansoni hypothetical protein 0.0022 0.0097 0.0111
Entamoeba histolytica hypothetical protein 0.0038 0.0304 0.0359
Loa Loa (eye worm) N-myristoyltransferase 2 0.0523 0.6514 1
Echinococcus multilocularis muscleblind protein 0.0146 0.1694 0.1654
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0097 0.0149
Loa Loa (eye worm) hypothetical protein 0.0018 0.0049 0.0074
Loa Loa (eye worm) hypothetical protein 0.0232 0.2788 0.428
Toxoplasma gondii exonuclease III APE 0.002 0.0072 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.2788 0.2752
Entamoeba histolytica hypothetical protein 0.0038 0.0304 0.0359
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0057 0.0087
Echinococcus granulosus muscleblind protein 0.0146 0.1694 0.2545
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0049 0.0036
Echinococcus granulosus glycylpeptide N tetradecanoyltransferase 0.0523 0.6514 1
Schistosoma mansoni ap endonuclease 0.002 0.0072 0.0073
Entamoeba histolytica hypothetical protein 0.0038 0.0304 0.0359
Loa Loa (eye worm) hypothetical protein 0.012 0.1357 0.2083
Echinococcus multilocularis zinc finger protein 0.0021 0.0083 0.0034
Echinococcus granulosus lamin dm0 0.0026 0.0157 0.0168
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0303 0.0394
Brugia malayi Bromodomain containing protein 0.004 0.0335 0.0514
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0304 0.0256
Plasmodium vivax glycylpeptide N-tetradecanoyltransferase, putative 0.0523 0.6514 1
Schistosoma mansoni N-myristoyltransferase 0.0523 0.6514 1
Giardia lamblia CDC72 0.0523 0.6514 1
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0157 0.0241
Schistosoma mansoni lamin 0.0026 0.0157 0.0204
Entamoeba histolytica hypothetical protein 0.0038 0.0304 0.0359
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0049 0.0036
Trichomonas vaginalis N-myristoyl transferase, putative 0.0523 0.6514 1
Trypanosoma cruzi N-myristoyl transferase, putative 0.0523 0.6514 1
Trichomonas vaginalis N-myristoyl transferase, putative 0.0344 0.4218 0.6435
Echinococcus multilocularis muscleblind protein 1 0.0146 0.1694 0.1654
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0072 0.0037
Brugia malayi N-myristoyltransferase 2 0.0523 0.6514 1
Brugia malayi Bromodomain containing protein 0.0079 0.083 0.1274
Loa Loa (eye worm) hypothetical protein 0.0045 0.0394 0.0604
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0072 0.0024
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0049 0.0036
Loa Loa (eye worm) hypothetical protein 0.0026 0.0151 0.0232
Loa Loa (eye worm) hypothetical protein 0.0074 0.0772 0.1185
Echinococcus multilocularis musashi 0.0026 0.0157 0.0109
Schistosoma mansoni hypothetical protein 0.0038 0.0304 0.043
Brugia malayi hypothetical protein 0.012 0.1357 0.2083
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0072 0.0073
Trypanosoma brucei N-myristoyl transferase, putative 0.0523 0.6514 1
Echinococcus multilocularis geminin 0.0166 0.1946 0.1907
Onchocerca volvulus Huntingtin homolog 0.012 0.1357 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0072 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0424 0.0651
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0123 0.0114
Loa Loa (eye worm) hypothetical protein 0.0146 0.1694 0.2601
Echinococcus granulosus zinc finger protein 0.0021 0.0083 0.0053
Schistosoma mansoni hypothetical protein 0.0047 0.0424 0.0615
Echinococcus granulosus lamin 0.0026 0.0157 0.0168
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0072 0.0111
Schistosoma mansoni lamin 0.0026 0.0157 0.0204
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0304 0.043
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0157 0.0241
Onchocerca volvulus Huntingtin homolog 0.012 0.1357 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0123 0.0151
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0072 0.0073
Trypanosoma cruzi N-myristoyl transferase, putative 0.0523 0.6514 1
Brugia malayi Muscleblind-like protein 0.0146 0.1694 0.2601
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0072 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0049 0.0036
Schistosoma mansoni zinc finger protein 0.0021 0.0083 0.0089
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0072 0.0073
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0072 0.0111
Trypanosoma brucei N-myristoyltransferase 0.0523 0.6514 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0157 0.0241
Loa Loa (eye worm) hypothetical protein 0.012 0.1357 0.2083
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0072 0.5
Entamoeba histolytica glycylpeptide N-tetradecanoyltransferase, putative 0.0523 0.6514 1
Echinococcus multilocularis glycylpeptide N tetradecanoyltransferase 0.0523 0.6514 0.6497
Echinococcus multilocularis lamin 0.0026 0.0157 0.0109
Brugia malayi PHD-finger family protein 0.0026 0.0154 0.0237
Echinococcus multilocularis lamin dm0 0.0026 0.0157 0.0109
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0304 0.0395
Schistosoma mansoni survival motor neuron protein 0.0047 0.0424 0.0615
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0072 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0157 0.0241
Leishmania major N-myristoyl transferase, putative 0.0523 0.6514 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0336 0.0516
Schistosoma mansoni intermediate filament proteins 0.0026 0.0157 0.0204
Schistosoma mansoni hypothetical protein 0.0166 0.1946 0.2961
Loa Loa (eye worm) hypothetical protein 0.0043 0.0368 0.0565
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.2788 0.4237
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0303 0.0256
Plasmodium falciparum glycylpeptide N-tetradecanoyltransferase 0.0523 0.6514 1
Schistosoma mansoni bromodomain containing protein 0.0067 0.0672 0.0997
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.0623 0.0578
Brugia malayi hypothetical protein 0.0038 0.0304 0.0466
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.002 0.0072 0.0073
Brugia malayi intermediate filament protein 0.0026 0.0157 0.0241
Onchocerca volvulus 0.0047 0.0424 0.2226
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0123 0.0074
Echinococcus granulosus geminin 0.0166 0.1946 0.2935
Schistosoma mansoni hypothetical protein 0.0166 0.1946 0.2961
Loa Loa (eye worm) hypothetical protein 0.0146 0.1694 0.2601

Activities

No activities found for this compound.

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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