Detailed information for compound 1591252

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.298 | Formula: C18H11N3O4
  • H donors: 1 H acceptors: 4 LogP: 2.58 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)Nc1nnc(o1)c1cc2ccccc2oc1=O
  • InChi: 1S/C18H11N3O4/c22-15(11-6-2-1-3-7-11)19-18-21-20-16(25-18)13-10-12-8-4-5-9-14(12)24-17(13)23/h1-10H,(H,19,21,22)
  • InChiKey: MBOCPETVVYJFOO-UHFFFAOYSA-N  

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 NADPH cytochrome P450 reductase 0.0085 0.2162 0.4948
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0085 0.2162 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0085 0.2162 0.4948
Brugia malayi Pyridoxal-dependent decarboxylase, pyridoxal binding domain containing protein 0.0129 0.4371 0.4062
Loa Loa (eye worm) MH2 domain-containing protein 0.0241 1 1
Plasmodium falciparum S-adenosylmethionine decarboxylase/ornithine decarboxylase 0.0129 0.4371 1
Trichomonas vaginalis ornithine decarboxylase, putative 0.0129 0.4371 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0085 0.2162 0.4948
Chlamydia trachomatis sulfite reductase 0.0053 0.0521 0.5
Trichomonas vaginalis pyridoxal-dependent decarboxylase, putative 0.0129 0.4371 1
Brugia malayi flavodoxin family protein 0.0085 0.2162 0.1732
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0118 0.3838 1
Plasmodium vivax S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative 0.0129 0.4371 1
Toxoplasma gondii diaminopimelate decarboxylase 0.0129 0.4371 1
Trichomonas vaginalis sulfite reductase, putative 0.0085 0.2162 0.4716
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0378 0.0446
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0129 0.4371 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0085 0.2162 0.181
Trypanosoma brucei ornithine decarboxylase 0.0129 0.4371 1
Mycobacterium leprae PROBABLE DIAMINOPIMELATE DECARBOXYLASE LYSA (DAP DECARBOXYLASE) 0.005 0.0378 0.5
Trichomonas vaginalis diaminopimelate decarboxylase, putative 0.0129 0.4371 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0053 0.0521 0.1356
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0085 0.2162 0.4948
Mycobacterium tuberculosis Diaminopimelate decarboxylase LysA (DAP decarboxylase) 0.0129 0.4371 0.5
Brugia malayi FAD binding domain containing protein 0.0085 0.2162 0.1732
Schistosoma mansoni cytochrome P450 reductase 0.0085 0.2162 0.5634
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0076 0.1674 0.3548
Loa Loa (eye worm) transcription factor SMAD2 0.0241 1 1
Schistosoma mansoni lipoxygenase 0.0118 0.3838 1
Mycobacterium ulcerans diaminopimelate decarboxylase LysA 0.0129 0.4371 1
Schistosoma mansoni lipoxygenase 0.0083 0.2043 0.5321
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0085 0.2162 0.181
Giardia lamblia Ornithine decarboxylase 0.0129 0.4371 1
Leishmania major p450 reductase, putative 0.0085 0.2162 0.181
Loa Loa (eye worm) FAD binding domain-containing protein 0.0085 0.2162 0.1732
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0085 0.2162 0.5
Loa Loa (eye worm) pyridoxal-dependent decarboxylase 0.0129 0.4371 0.4062
Loa Loa (eye worm) hypothetical protein 0.0085 0.2162 0.1732
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0118 0.3838 1
Entamoeba histolytica ornithine decarboxylase, putative 0.0129 0.4371 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0043 0.0033 0.0085
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0085 0.2162 0.5
Onchocerca volvulus 0.0129 0.4371 0.5
Leishmania major ornithine decarboxylase, putative 0.0129 0.4371 1
Trichomonas vaginalis ornithine decarboxylase, putative 0.0129 0.4371 1
Trypanosoma cruzi p450 reductase, putative 0.0085 0.2162 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 32.6 ug ml-1 Cytotoxicity against human MCF7 cells after 96 hrs by MTT assay ChEMBL. 22204901
IC50 (functional) = 35.6 ug ml-1 Cytotoxicity against human HepG2 cells after 96 hrs by MTT assay ChEMBL. 22204901
IC50 (ADMET) = 35.8 ug ml-1 Cytotoxicity against human WI38 cells after 96 hrs by MTT assay ChEMBL. 22204901

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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