Detailed information for compound 1769696

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.302 | Formula: C18H13F3N2O4
  • H donors: 0 H acceptors: 3 LogP: 4.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1nn(c2c1cc(cc2)OC(F)(F)F)C(=O)c1ccccc1
  • InChi: 1S/C18H13F3N2O4/c1-2-26-17(25)15-13-10-12(27-18(19,20)21)8-9-14(13)23(22-15)16(24)11-6-4-3-5-7-11/h3-10H,2H2,1H3
  • InChiKey: WPRRNTBLKAQOIS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens elastase, neutrophil expressed 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica protein kinase, putative 0.0978 0.0312 0.5
Trichomonas vaginalis AGC family protein kinase 0.0978 0.0312 1
Echinococcus multilocularis protein kinase c epsilon type 0.1731 0.1355 0.3286
Loa Loa (eye worm) hypothetical protein 0.1998 0.1725 0.1725
Trypanosoma brucei rac serine-threonine kinase, putative 0.0978 0.0312 0.5
Echinococcus multilocularis protein kinase c iota type 0.1667 0.1267 0.3073
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0978 0.0312 0.0757
Brugia malayi Protein kinase c protein 2 0.2776 0.2802 1
Entamoeba histolytica protein kinase, putative 0.0978 0.0312 0.5
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.1731 0.1355 0.1355
Schistosoma mansoni serine/threonine kinase 0.0978 0.0312 0.0757
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0978 0.0312 0.0757
Echinococcus granulosus Protein kinase C brain isozyme 0.3729 0.4123 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0978 0.0312 0.0312
Trichomonas vaginalis AGC family protein kinase 0.0978 0.0312 1
Loa Loa (eye worm) hypothetical protein 0.6994 0.8645 0.8645
Echinococcus multilocularis serine:threonine protein kinase N2 0.0978 0.0312 0.0757
Trichomonas vaginalis AGC family protein kinase 0.0978 0.0312 1
Echinococcus granulosus protein kinase c iota type 0.1667 0.1267 0.3073
Echinococcus granulosus protein kinase c epsilon type 0.1731 0.1355 0.3286
Loa Loa (eye worm) hypothetical protein 0.7683 0.96 0.96
Echinococcus multilocularis Protein kinase C, brain isozyme 0.3729 0.4123 1
Loa Loa (eye worm) hypothetical protein 0.6994 0.8645 0.8645
Trichomonas vaginalis AGC family protein kinase 0.0978 0.0312 1
Trichomonas vaginalis AGC family protein kinase 0.0978 0.0312 1
Schistosoma mansoni serine/threonine protein kinase 0.3729 0.4123 1
Echinococcus granulosus RNA directed DNA polymerase 0.1998 0.1725 0.4184
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0978 0.0312 0.0312
Echinococcus granulosus NDR protein kinase 0.0978 0.0312 0.0757
Brugia malayi protein kinase C II. 0.1731 0.1355 0.4188
Trichomonas vaginalis AGC family protein kinase 0.0978 0.0312 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0978 0.0312 0.0312
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0978 0.0312 0.0757
Echinococcus multilocularis serine:threonine protein kinase 38 0.0978 0.0312 0.0757
Toxoplasma gondii AGC kinase 0.0978 0.0312 0.5
Trichomonas vaginalis AGC family protein kinase 0.0978 0.0312 1
Schistosoma mansoni serine/threonine protein kinase 0.0978 0.0312 0.0757
Onchocerca volvulus 0.6994 0.8645 1
Entamoeba histolytica protein kinase, putative 0.0978 0.0312 0.5
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0978 0.0312 0.0757
Trichomonas vaginalis AGC family protein kinase 0.0978 0.0312 1
Schistosoma mansoni atypical protein kinase C 0.1667 0.1267 0.3073
Loa Loa (eye worm) hypothetical protein 0.2688 0.268 0.268
Schistosoma mansoni serine/threonine protein kinase 0.0978 0.0312 0.0757
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0978 0.0312 0.0312
Trichomonas vaginalis AGC family protein kinase 0.0978 0.0312 1
Schistosoma mansoni serine/threonine protein kinase 0.0978 0.0312 0.0757
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0978 0.0312 0.0757
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.2086 0.1847 0.1847
Schistosoma mansoni serine/threonine protein kinase 0.3729 0.4123 1
Trichomonas vaginalis AGC family protein kinase 0.0978 0.0312 1
Echinococcus multilocularis RNA directed DNA polymerase 0.1998 0.1725 0.4184
Loa Loa (eye worm) hypothetical protein 0.6994 0.8645 0.8645
Loa Loa (eye worm) AGC/NDR protein kinase 0.0978 0.0312 0.0312
Schistosoma mansoni serine/threonine protein kinase 0.1731 0.1355 0.3286
Echinococcus multilocularis serine:threonine protein kinase N2 0.0978 0.0312 0.0757
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0978 0.0312 0.0757
Entamoeba histolytica protein kinase, putative 0.0978 0.0312 0.5
Trichomonas vaginalis AGC family protein kinase 0.0978 0.0312 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0978 0.0312 0.0312
Loa Loa (eye worm) AGC/PKN protein kinase 0.0978 0.0312 0.0312
Echinococcus granulosus protein kinase C gamma type 0.304 0.3168 0.7685
Echinococcus granulosus serine:threonine protein kinase N2 0.0978 0.0312 0.0757
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.1998 0.1725 0.4184
Echinococcus multilocularis serine threonine protein kinase 0.304 0.3168 0.7685
Schistosoma mansoni serine/threonine protein kinase 0.0978 0.0312 0.0757

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.06 uM Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 seconds for 10 mins by fluorescence microplate reader analysis ChEMBL. 23844670

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.

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