Detailed information for compound 83333

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 295.293 | Formula: C16H13N3O3
  • H donors: 2 H acceptors: 3 LogP: 1.07 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1=C(N)C(=O)c2c(C1=O)ccnc2c1cccc(c1)N
  • InChi: 1S/C16H13N3O3/c1-22-16-12(18)15(21)11-10(14(16)20)5-6-19-13(11)8-3-2-4-9(17)7-8/h2-7H,17-18H2,1H3
  • InChiKey: MEMJOCBZQCHHGO-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 multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.156 0.156
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.308 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.308 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0879 0.5
Loa Loa (eye worm) RNA binding protein 0.0063 0.3291 0.405
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.308 0.5
Brugia malayi hypothetical protein 0.0036 0.156 0.1911
Brugia malayi TAR-binding protein 0.0063 0.3291 0.4565
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3291 0.3291
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.308 0.308
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.6834 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0879 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.156 0.5
Loa Loa (eye worm) TAR-binding protein 0.0063 0.3291 0.405
Echinococcus multilocularis tar DNA binding protein 0.0063 0.3291 0.3291
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.308 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.308 0.308
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3291 0.3291
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.3291 0.4565
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.156 0.156
Schistosoma mansoni eyes absent homolog 0.0099 0.56 0.56
Entamoeba histolytica hypothetical protein 0.0036 0.156 0.5
Schistosoma mansoni hypothetical protein 0.0169 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.308 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.308 1
Brugia malayi RNA binding protein 0.0063 0.3291 0.4565
Echinococcus multilocularis geminin 0.0169 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.308 0.308
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.156 0.156
Schistosoma mansoni hypothetical protein 0.0169 1 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.56 0.7928
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.6834 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3291 0.3291
Brugia malayi MH2 domain containing protein 0.0119 0.6834 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0879 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.3291 0.405
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3291 0.3291
Entamoeba histolytica hypothetical protein 0.0036 0.156 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0879 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0879 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.56 0.7928
Brugia malayi hypothetical protein 0.0025 0.0879 0.0866
Entamoeba histolytica hypothetical protein 0.0036 0.156 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.156 0.156
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0879 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.3291 0.3291
Brugia malayi hypothetical protein 0.0099 0.56 0.8107
Echinococcus granulosus tar DNA binding protein 0.0063 0.3291 0.3291
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.308 0.308

Activities

Activity type Activity value Assay description Source Reference
I50 (functional) = 22.37 nM ml-1 Compound was evaluated in vitro for its root inhibition activity using seedlings of L. sativum ChEMBL. 1905760
MIC (functional) = 33.4 nM Compound was evaluated in vitro for its antibacterial activity against B. subtilis ChEMBL. 1905760
Relative potency (functional) = 0.04 In vitro antibacterial activity measured against B. subtilis,and relative potency expressed with respect to streptonigrin. ChEMBL. 1905760
Relative potency (functional) = 0.57 In vitro root inhibition activity measured using seedlings of L. sativum, and relative potency expressed with respect tostreptonigrin. ChEMBL. 1905760
Slope (functional) = 11.7 Antibacterial activity against B. subtilis and values were expressed as standard error for slope ChEMBL. 1905760

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

1 literature reference was collected for this gene.

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