Detailed information for compound 1192803

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.828 | Formula: C21H16ClFN4O4
  • H donors: 2 H acceptors: 3 LogP: 3.11 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nn1c(=O)cc2c(c1C)c(=O)n([nH]2)c1ccccc1Cl)COc1ccc(cc1)F
  • InChi: 1S/C21H16ClFN4O4/c1-12-20-16(24-27(21(20)30)17-5-3-2-4-15(17)22)10-19(29)26(12)25-18(28)11-31-14-8-6-13(23)7-9-14/h2-10,24H,11H2,1H3,(H,25,28)
  • InChiKey: SCMHXPGMYMUEFQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens NADPH oxidase 4 Starlite/ChEMBL References

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
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0588 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0119 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0588 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0588 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.1306 0.1306
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0588 0.0588
Onchocerca volvulus Dual oxidase homolog 0.0041 0.2681 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.1352 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0588 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.1352 0.1193
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0588 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0041 0.2681 0.2681
Echinococcus granulosus intermediate filament protein 0.0027 0.1352 1
Schistosoma mansoni lamin 0.0027 0.1352 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0588 0.5
Echinococcus granulosus lamin 0.0027 0.1352 1
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0041 0.2681 1
Echinococcus multilocularis lamin dm0 0.0027 0.1352 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.1352 0.1352
Echinococcus multilocularis lamin 0.0027 0.1352 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0588 0.4151
Loa Loa (eye worm) hypothetical protein 0.0013 0.0046 0.0046
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 1 1
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.0041 0.2681 1
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0041 0.2681 1
Brugia malayi Blistered cuticle protein 3 0.0041 0.2681 0.2546
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0588 0.4151
Loa Loa (eye worm) intermediate filament protein 0.0027 0.1352 0.1352
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0588 0.5
Echinococcus multilocularis musashi 0.0027 0.1352 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0588 0.5
Leishmania major ferric reductase, putative 0.0041 0.2681 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0588 0.5
Toxoplasma gondii exonuclease III APE 0.0019 0.0588 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.1352 0.1352
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0588 0.0416
Schistosoma mansoni lamin 0.0027 0.1352 1
Echinococcus granulosus lamin dm0 0.0027 0.1352 1
Brugia malayi intermediate filament protein 0.0027 0.1352 0.1193
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.018 0.018
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0588 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 218 nM Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH ChEMBL. 20942471

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.