Detailed information for compound 1062449

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.304 | Formula: C20H11F5N2O4
  • H donors: 2 H acceptors: 4 LogP: 5.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])O
  • InChi: 1S/C20H11F5N2O4/c21-11-2-4-13(16(22)8-11)10-1-6-18(28)14(7-10)19(29)26-12-3-5-17(27(30)31)15(9-12)20(23,24)25/h1-9,28H,(H,26,29)
  • InChiKey: LTXXKZHSUJZFAC-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 granulosus endonuclease exonuclease phosphatase 0.0182 0.1266 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Brugia malayi Animal haem peroxidase family protein 0.0076 0.0312 0.0312
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0182 0.1266 1
Brugia malayi NNMT/PNMT/TEMT family protein 0.0556 0.4652 0.4652
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0069 0.0069
Onchocerca volvulus Peroxidase homolog 0.0076 0.0312 1
Loa Loa (eye worm) hypothetical protein 0.0586 0.4926 0.4926
Loa Loa (eye worm) hypothetical protein 0.1146 1 1
Leishmania major C-8 sterol isomerase-like protein 0.1146 1 1
Onchocerca volvulus 0.0076 0.0312 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.1146 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0042 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0076 0.0312 0.0312
Brugia malayi mbt repeat family protein 0.0046 0.0039 0.0039
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0069 0.0069
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Loa Loa (eye worm) animal heme peroxidase 0.0076 0.0312 0.0312
Chlamydia trachomatis protoporphyrinogen oxidase 0.0042 0 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0076 0.0312 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Brugia malayi GnHR receptor homolog 0.1104 0.9615 0.9615
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0042 0 0.5
Brugia malayi Animal haem peroxidase family protein 0.0076 0.0312 0.0312
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0046 0.0039 0.031
Schistosoma mansoni hypothetical protein 0.0164 0.1104 0.6559
Loa Loa (eye worm) hypothetical protein 0.0556 0.4652 0.4652
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Brugia malayi Blistered cuticle protein 3 0.0076 0.0312 0.0312
Loa Loa (eye worm) mbt repeat family protein 0.0046 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0046 0.0039 0.0039
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0042 0 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.1104 0.6559
Echinococcus granulosus peroxidasin 0.0076 0.0312 0.2463
Onchocerca volvulus Peroxidasin homolog 0.0076 0.0312 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0069 0.0069
Brugia malayi Animal haem peroxidase family protein 0.0076 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Plasmodium falciparum protoporphyrinogen oxidase 0.0042 0 0.5
Onchocerca volvulus 0.0076 0.0312 1
Echinococcus multilocularis geminin 0.0164 0.1104 0.8721
Brugia malayi hypothetical protein 0.0076 0.0312 0.0312
Loa Loa (eye worm) animal heme peroxidase 0.0076 0.0312 0.0312
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0593 0.499 1
Onchocerca volvulus 0.0056 0.0127 0.4063
Onchocerca volvulus Dual oxidase homolog 0.0076 0.0312 1
Schistosoma mansoni peroxidasin 0.0076 0.0312 0.1852
Onchocerca volvulus Peroxidasin homolog 0.0076 0.0312 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0551 0.4612 1
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.0127 0.0753
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0593 0.499 1
Toxoplasma gondii histone lysine-specific demethylase 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.0127 0.0753
Onchocerca volvulus Peroxidase homolog 0.0076 0.0312 1
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5
Echinococcus granulosus SAM and MBT domain containing protein 0.0046 0.0039 0.031
Onchocerca volvulus 0.0076 0.0312 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.0666 0.0666
Brugia malayi MH2 domain containing protein 0.0115 0.0666 0.0666
Schistosoma mansoni peroxidasin 0.0076 0.0312 0.1852
Trypanosoma cruzi C-8 sterol isomerase, putative 0.1146 1 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Echinococcus granulosus polycomb protein SCMH1 0.0056 0.0127 0.1001
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0556 0.4652 0.4652
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.0666 0.0666
Brugia malayi Animal haem peroxidase family protein 0.0076 0.0312 0.0312
Echinococcus granulosus geminin 0.0164 0.1104 0.8721
Echinococcus multilocularis polycomb protein SCMH1 0.0056 0.0127 0.1001
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0046 0.0039 0.1257
Brugia malayi Peroxidasin 0.0076 0.0312 0.0312
Brugia malayi mbt repeat family protein 0.0046 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0076 0.0312 0.0312
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0042 0 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0076 0.0312 0.0312
Echinococcus multilocularis peroxidasin 0.0076 0.0312 0.2463
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0042 0 0.5
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0042 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0556 0.4652 0.4652
Schistosoma mansoni hypothetical protein 0.0228 0.1683 1
Loa Loa (eye worm) animal heme peroxidase 0.0076 0.0312 0.0312
Loa Loa (eye worm) animal heme peroxidase 0.0076 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0049 0.0069 0.0069
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0046 0.0039 0.0233

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.79 uM/L Growth inhibition of human Ishikawa cells ChEMBL. 19515562
IC50 (functional) = 9.01 uM/L Growth inhibition of human A549 cells ChEMBL. 19515562

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19515562

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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