Detailed information for compound 1790585

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.38 | Formula: C21H17F3N4O2
  • H donors: 2 H acceptors: 2 LogP: 5.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=N/NC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F
  • InChi: 1S/C21H17F3N4O2/c1-30-17-9-7-14(8-10-17)13-26-28-20(29)18-6-3-11-25-19(18)27-16-5-2-4-15(12-16)21(22,23)24/h2-13H,1H3,(H,25,27)(H,28,29)/b26-13+
  • InChiKey: JZAHOFDZOHUSCA-LGJNPRDNSA-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
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0341 0.0341
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0341 0.0341
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0432 1 1
Echinococcus multilocularis lamin 0.0031 0.0341 0.0306
Echinococcus multilocularis survival motor neuron protein 1 0.0268 0.6051 0.6037
Loa Loa (eye worm) hypothetical protein 0.0031 0.0341 0.0341
Schistosoma mansoni survival motor neuron protein 0.0055 0.0921 0.0888
Loa Loa (eye worm) hypothetical protein 0.0039 0.0535 0.0535
Schistosoma mansoni lamin 0.0031 0.0341 0.0306
Echinococcus multilocularis lamin dm0 0.0031 0.0341 0.0306
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0432 1 1
Mycobacterium ulcerans hypothetical protein 0.0255 0.574 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0255 0.574 0.5
Brugia malayi intermediate filament protein 0.0031 0.0341 0.0564
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0535 0.0884
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0036 0.006
Schistosoma mansoni lamin 0.0031 0.0341 0.0306
Echinococcus granulosus intermediate filament protein 0.0031 0.0341 0.0306
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0425 0.9825 0.9706
Loa Loa (eye worm) hypothetical protein 0.0056 0.0965 0.0965
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0965 0.1595
Loa Loa (eye worm) hypothetical protein 0.0248 0.5565 0.5565
Schistosoma mansoni hypothetical protein 0.0055 0.0921 0.0888
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0425 0.9825 0.9706
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0036 0.0036
Giardia lamblia Hypothetical protein 0.0255 0.574 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0432 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0965 0.1595
Schistosoma mansoni intermediate filament proteins 0.0031 0.0341 0.0306
Onchocerca volvulus 0.0432 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0268 0.6051 0.6037
Loa Loa (eye worm) hypothetical protein 0.0018 0.0036 0.0036
Loa Loa (eye worm) hypothetical protein 0.0268 0.6051 0.6051
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0921 0.1522
Trichomonas vaginalis conserved hypothetical protein 0.0195 0.4308 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.4441 0.4441
Schistosoma mansoni hypothetical protein 0.0039 0.0535 0.0501
Giardia lamblia Hypothetical protein 0.0255 0.574 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0432 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0328 0.0328
Loa Loa (eye worm) hypothetical protein 0.0425 0.9825 0.9825
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0425 0.9825 0.9706
Echinococcus multilocularis musashi 0.0031 0.0341 0.0306
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0341 0.0564
Onchocerca volvulus 0.0055 0.0921 0.06
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0255 0.574 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0432 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0432 1 1
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0201 0.4441 0.7338
Loa Loa (eye worm) hypothetical protein 0.0432 1 1
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0036 0.006
Echinococcus granulosus lamin 0.0031 0.0341 0.0306
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0425 0.9825 0.9706
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0965 0.0965
Brugia malayi hypothetical protein 0.0268 0.6051 1
Echinococcus granulosus lamin dm0 0.0031 0.0341 0.0306

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 97.44 % Analgesic activity in NMRI Mus musculus (mouse) assessed as inhibition of acetic acid-induced abdominal writhing at 10 mg/kg administered 30 min prior to acetic acid injection ChEMBL. No reference

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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