Detailed information for compound 1756262

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.798 | Formula: C20H13ClF3N5O
  • H donors: 2 H acceptors: 3 LogP: 4.57 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)Nc1ccc(cc1)n1ncc2c1nccc2
  • InChi: 1S/C20H13ClF3N5O/c21-17-8-5-14(10-16(17)20(22,23)24)28-19(30)27-13-3-6-15(7-4-13)29-18-12(11-26-29)2-1-9-25-18/h1-11H,(H2,27,28,30)
  • InChiKey: OQYMRQOPGDZARC-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

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
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0092 1
Echinococcus multilocularis neurogenic locus protein delta 0.0044 0.0855 0.0855
Echinococcus multilocularis protein jagged 2 0.0044 0.0855 0.0855
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0441 0.0441
Brugia malayi notch-like transmembrane receptor 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) animal heme peroxidase 0.0341 1 1
Schistosoma mansoni notch 0.0044 0.0855 0.0855
Brugia malayi Pre-SET motif family protein 0.0031 0.0441 0.0441
Brugia malayi Peroxidasin 0.0341 1 1
Brugia malayi GCC2 and GCC3 family protein 0.0044 0.0855 0.0855
Schistosoma mansoni peroxidasin 0.0341 1 1
Brugia malayi Cadherin domain containing protein 0.0044 0.0855 0.0855
Giardia lamblia High cysteine protein 0.0044 0.0855 1
Onchocerca volvulus 0.0243 0.6979 0.6839
Brugia malayi Muscle positioning protein 4 0.0044 0.0855 0.0855
Onchocerca volvulus 0.0341 1 1
Echinococcus multilocularis neural cadherin 0.0044 0.0855 0.0855
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0441 0.0441
Schistosoma mansoni hypothetical protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Onchocerca volvulus Peroxidase homolog 0.0341 1 1
Onchocerca volvulus 0.0341 1 1
Onchocerca volvulus Slit protein homolog 0.0044 0.0855 0.0434
Schistosoma mansoni hypothetical protein 0.0044 0.0855 0.0855
Echinococcus granulosus peroxidasin 0.0341 1 1
Brugia malayi Delta serrate ligand family protein 0.0044 0.0855 0.0855
Onchocerca volvulus Dual oxidase homolog 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Schistosoma mansoni hypothetical protein 0.0032 0.0497 0.0497
Brugia malayi EGF-like domain containing protein 0.0044 0.0855 0.0855
Echinococcus granulosus neural cadherin 0.0044 0.0855 0.0855
Schistosoma mansoni hypothetical protein 0.0044 0.0855 0.0855
Brugia malayi Pre-SET motif family protein 0.0213 0.6071 0.6071
Echinococcus multilocularis notch 0.0044 0.0855 0.0855
Echinococcus multilocularis neurogenic locus notch protein 4 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0044 0.0855 0.0855
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0441 0.0441
Brugia malayi Animal haem peroxidase family protein 0.0341 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.2656 0.2656
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0092 0.2086
Schistosoma mansoni slit 0.0044 0.0855 0.0855
Onchocerca volvulus 0.0341 1 1
Brugia malayi Calcium binding EGF domain containing protein 0.0044 0.0855 0.0855
Onchocerca volvulus 0.0044 0.0855 0.0434
Echinococcus multilocularis slit 2 protein 0.0044 0.0855 0.0855
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0497 0.0497
Loa Loa (eye worm) Notch2 0.0044 0.0855 0.0855
Schistosoma mansoni hypothetical protein 0.0044 0.0855 0.0855
Trichomonas vaginalis set domain proteins, putative 0.0243 0.6979 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Schistosoma mansoni hypothetical protein 0.007 0.1657 0.1657
Schistosoma mansoni hypothetical protein 0.0044 0.0855 0.0855
Onchocerca volvulus 0.0044 0.0855 0.0434
Echinococcus multilocularis neurogenic locus notch protein 0.0044 0.0855 0.0855
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0092 1
Schistosoma mansoni hypothetical protein 0.0044 0.0855 0.0855
Brugia malayi Blistered cuticle protein 3 0.0341 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0092 0.0092
Schistosoma mansoni laminin gamma-3 chain 0.0044 0.0855 0.0855
Brugia malayi EGF-like domain containing protein 0.0044 0.0855 0.0855
Brugia malayi EGF-like domain containing protein 0.0044 0.0855 0.0855
Brugia malayi Calcium binding EGF domain containing protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.007 0.1657 0.1657
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Echinococcus granulosus GPCR family 2 0.0032 0.0497 0.0497
Schistosoma mansoni hypothetical protein 0.0032 0.0497 0.0497
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0092 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0092 0.0092
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0092 0.0092
Onchocerca volvulus Chorion peroxidase homolog 0.0341 1 1
Echinococcus multilocularis neurogenic locus protein delta 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Schistosoma mansoni hypothetical protein 0.0032 0.0497 0.0497
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0341 1 1
Echinococcus granulosus delta-like protein 1 0.0044 0.0855 0.0855
Echinococcus multilocularis fibropellin Ia 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0406 0.0406
Echinococcus multilocularis fat cadherin tumor suppressor 0.0044 0.0855 0.0855
Toxoplasma gondii exonuclease III APE 0.0019 0.0092 0.1075
Loa Loa (eye worm) animal heme peroxidase 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Echinococcus multilocularis GPCR, family 2 0.0032 0.0497 0.0497
Brugia malayi Animal haem peroxidase family protein 0.0341 1 1
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0497 0.0497
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Echinococcus granulosus protein jagged 2 0.0044 0.0855 0.0855
Schistosoma mansoni cell polarity protein 0.0044 0.0855 0.0855
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0441 0.0441
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.2656 0.2656
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0441 0.0441
Onchocerca volvulus 0.0044 0.0855 0.0434
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.1657 0.1657
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0497 0.0497
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0441 0.0441
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Onchocerca volvulus Peroxidasin homolog 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0497 0.0497
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.6071 0.6071
Schistosoma mansoni ap endonuclease 0.0019 0.0092 0.0092
Schistosoma mansoni peroxidasin 0.0341 1 1
Brugia malayi EGF-like domain containing protein 0.0044 0.0855 0.0855
Echinococcus granulosus protein jagged 1 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0092 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Schistosoma mansoni notch 0.0044 0.0855 0.0855
Echinococcus multilocularis protein jagged 1 0.0044 0.0855 0.0855
Schistosoma mansoni notch 0.0044 0.0855 0.0855
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0092 1
Plasmodium vivax SET domain protein, putative 0.0031 0.0441 1
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Echinococcus granulosus notch 0.0044 0.0855 0.0855
Brugia malayi Calcium binding EGF domain containing protein 0.0044 0.0855 0.0855
Echinococcus granulosus protein jagged 2 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0092 1
Toxoplasma gondii EGF family domain-containing protein 0.0044 0.0855 1
Schistosoma mansoni septate junction protein 0.0044 0.0855 0.0855
Schistosoma mansoni notch 0.0044 0.0855 0.0855
Echinococcus multilocularis peroxidasin 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) notch protein 0.0044 0.0855 0.0855
Echinococcus granulosus protein jagged 1 0.0044 0.0855 0.0855
Schistosoma mansoni hypothetical protein 0.0044 0.0855 0.0855
Echinococcus granulosus fibropellin Ia 0.0044 0.0855 0.0855
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0441 0.0441
Onchocerca volvulus 0.0044 0.0855 0.0434
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Onchocerca volvulus Peroxidasin homolog 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Brugia malayi Cadherin domain containing protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) animal heme peroxidase 0.0341 1 1
Echinococcus granulosus neurogenic locus notch protein 4 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Echinococcus granulosus slit 2 protein 0.0044 0.0855 0.0855
Brugia malayi EGF-like domain containing protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0031 0.0441 0.0441
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0092 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.2656 0.2656
Brugia malayi EGF-like domain containing protein 0.0044 0.0855 0.0855
Brugia malayi EGF-like domain containing protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0044 0.0855 0.0434
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Echinococcus granulosus neurogenic locus notch protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0441 0.5154
Brugia malayi Animal haem peroxidase family protein 0.0341 1 1
Onchocerca volvulus Putative cubilin 0.0044 0.0855 0.0434
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0092 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0497 0.0497
Schistosoma mansoni ap endonuclease 0.0019 0.0092 0.0092
Brugia malayi Animal haem peroxidase family protein 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0497 0.0497
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0497 0.0497
Echinococcus granulosus neurogenic locus notch protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Echinococcus multilocularis neurogenic locus notch protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0497 0.0497
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0092 0.5
Echinococcus multilocularis protein jagged 1 0.0044 0.0855 0.0855
Schistosoma mansoni notch 0.0044 0.0855 0.0855
Schistosoma mansoni notch 0.0044 0.0855 0.0855
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0092 0.0092
Echinococcus granulosus neurogenic locus protein delta 0.0044 0.0855 0.0855
Schistosoma mansoni hypothetical protein 0.0032 0.0497 0.0497
Onchocerca volvulus 0.0044 0.0855 0.0434
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.2656 0.2656
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0044 0.0855 0.0855
Onchocerca volvulus Neurogenic locus notch homolog 0.0044 0.0855 0.0434
Brugia malayi Animal haem peroxidase family protein 0.0341 1 1
Loa Loa (eye worm) hypothetical protein 0.0341 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0092 0.5
Loa Loa (eye worm) hypothetical protein 0.0044 0.0855 0.0855
Onchocerca volvulus Peroxidase homolog 0.0341 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 16.6 uM Cytotoxicity against human NCI-H460 cells after 72 hrs by MTT assay ChEMBL. 23454017
IC50 (functional) > 32 uM Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay ChEMBL. 23454017

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23454017

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.

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