Detailed information for compound 1767738

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.301 | Formula: C17H12N4O5
  • H donors: 2 H acceptors: 5 LogP: 2.27 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)c1ccc(cc1)N/N=C/1\C(=O)Nc2c(C1=O)cccc2[N+](=O)[O-]
  • InChi: 1S/C17H12N4O5/c1-9(22)10-5-7-11(8-6-10)19-20-15-16(23)12-3-2-4-13(21(25)26)14(12)18-17(15)24/h2-8,19H,1H3,(H,18,24)/b20-15-
  • InChiKey: YFEUSMOSDUKVAR-HKWRFOASSA-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
Chlamydia trachomatis protoporphyrinogen oxidase 0.0089 0.0037 1
Brugia malayi amine oxidase, flavin-containing family protein 0.0089 0.0037 1
Giardia lamblia Hypothetical protein 0.2558 0.5831 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4335 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4335 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.185 0.4169 0.4169
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4261 0.9828 0.9828
Brugia malayi hypothetical protein 0.0089 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0037 0.0037
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.0031 0.8516
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.0031 0.0054
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.4261 0.9828 0.9828
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0086 0.0031 0.0031
Mycobacterium ulcerans oxidoreductase 0.0089 0.0037 0.0063
Trypanosoma cruzi UDP-galactopyranose mutase 0.0089 0.0037 0.0037
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.185 0.4169 0.4169
Echinococcus multilocularis protoporphyrinogen oxidase 0.0089 0.0037 0.0037
Mycobacterium tuberculosis Conserved hypothetical protein 0.0089 0.0037 0.0142
Mycobacterium ulcerans monoamine oxidase 0.0089 0.0037 0.0063
Onchocerca volvulus 0.0089 0.0037 0.0037
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.2558 0.5831 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0037 0.0037
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0086 0.0031 0.8516
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0089 0.0037 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.0031 0.8516
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.4335 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1261 0.2787 0.478
Loa Loa (eye worm) hypothetical protein 0.4335 1 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0089 0.0037 1
Onchocerca volvulus 0.4335 1 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0089 0.0037 0.0037
Mycobacterium ulcerans dehydrogenase 0.0089 0.0037 0.0063
Loa Loa (eye worm) hypothetical protein 0.0089 0.0037 0.0037
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0086 0.0031 0.8516
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0086 0.0031 0.8516
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0089 0.0037 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0086 0.0031 0.0031
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4335 1 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0089 0.0037 0.0037
Mycobacterium tuberculosis Possible oxidoreductase 0.0089 0.0037 0.0142
Giardia lamblia Hypothetical protein 0.2558 0.5831 0.5
Echinococcus multilocularis 0.0089 0.0037 0.0037
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0089 0.0037 0.0037
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1172 0.2579 1
Mycobacterium ulcerans hypothetical protein 0.2558 0.5831 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0086 0.0031 0.0054
Loa Loa (eye worm) hypothetical protein 0.0086 0.0031 0.0031
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0089 0.0037 0.0037
Leishmania major UDP-galactopyranose mutase 0.0089 0.0037 0.0037
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0086 0.0031 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.185 0.4169 0.4169
Echinococcus multilocularis tumor protein p63 0.0374 0.0705 0.0705
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0073 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.0037 0.0037
Echinococcus granulosus lysine specific histone demethylase 1A 0.0089 0.0037 0.0037
Schistosoma mansoni amine oxidase 0.0089 0.0037 0.0037
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0089 0.0037 1
Toxoplasma gondii histone lysine-specific demethylase 0.0089 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0037 0.0037
Loa Loa (eye worm) hypothetical protein 0.2485 0.566 0.566
Brugia malayi Probable ClpP-like protease 0.0086 0.0031 0.8516
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0086 0.0031 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4335 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0086 0.0031 0.0031
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0089 0.0037 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0089 0.0037 1
Plasmodium vivax hypothetical protein, conserved 0.0089 0.0037 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.2558 0.5831 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0037 0.0037
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0086 0.0031 0.8516
Schistosoma mansoni amine oxidase 0.0089 0.0037 0.0037
Schistosoma mansoni 6-phosphofructokinase 0.4335 1 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0089 0.0037 0.0037
Echinococcus granulosus tumor protein p63 0.0374 0.0705 0.0705
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.4261 0.9828 0.9828
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0089 0.0037 1
Trichomonas vaginalis conserved hypothetical protein 0.0073 0 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0089 0.0037 0.0063
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.185 0.4169 0.4169
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.4261 0.9828 0.9828
Plasmodium vivax hypothetical protein, conserved 0.0089 0.0037 1
Loa Loa (eye worm) hypothetical protein 0.4261 0.9828 0.9828
Brugia malayi SWIRM domain containing protein 0.0089 0.0037 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1261 0.2787 0.478
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0086 0.0031 0.8516

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 89 % Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as growth inhibition at 6.25 ug/ml after 5 to 8 days by microplate alamar blue assay relative to control ChEMBL. 23876988
MIC (functional) < 6.25 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 5 to 8 days by microplate alamar blue assay ChEMBL. 23876988

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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