Detailed information for compound 429513

Basic information

Technical information
  • TDR Targets ID: 429513
  • Name: N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]pipe razin-1-yl]ethyl]isoquinoline-5-sulfonamide
  • MW: 478.487 | Formula: C22H21F3N4O3S
  • H donors: 1 H acceptors: 4 LogP: 3.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccc(cc1)C(F)(F)F)CNS(=O)(=O)c1cccc2c1ccnc2
  • InChi: 1S/C22H21F3N4O3S/c23-22(24,25)17-4-6-18(7-5-17)28-10-12-29(13-11-28)21(30)15-27-33(31,32)20-3-1-2-16-14-26-9-8-19(16)20/h1-9,14,27H,10-13,15H2
  • InChiKey: IBEUGVCTZGDHHG-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]-5-isoquinolinesulfonamide
  • N-[2-keto-2-[4-[4-(trifluoromethyl)phenyl]piperazino]ethyl]isoquinoline-5-sulfonamide
  • N-[2-keto-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 7 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0959 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.2551 0.2551
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.5721 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.3095 0.3095
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0959 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.3095 0.3095
Loa Loa (eye worm) hypothetical protein 0.0042 0.2551 0.2551
Schistosoma mansoni P2X receptor subunit 0.0082 0.5721 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0959 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0959 0.1677
Toxoplasma gondii exonuclease III APE 0.0021 0.0959 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0021 0.0959 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.5721 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0959 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.3095 0.3095
Brugia malayi Hypothetical 112.3 kDa protein K02A2.3 in chromosome II 0.0049 0.3095 0.3095
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0959 0.0959
Loa Loa (eye worm) MH2 domain-containing protein 0.0136 1 1
Loa Loa (eye worm) amino acid permease 0.0049 0.3095 0.3095
Loa Loa (eye worm) hypothetical protein 0.0042 0.2551 0.2551
Schistosoma mansoni P2X receptor subunit 0.0082 0.5721 1
Schistosoma mansoni ap endonuclease 0.0021 0.0959 0.1677
Echinococcus granulosus solute carrier family 12 0.0049 0.3095 0.541
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.5721 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0959 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0021 0.0959 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.3095 0.3095
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0959 0.1677
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.5721 1
Loa Loa (eye worm) transcription factor SMAD2 0.0136 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.3095 0.3095
Loa Loa (eye worm) hypothetical protein 0.0042 0.2551 0.2551
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0021 0.0959 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.2551 0.2551
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0959 0.0959
Loa Loa (eye worm) hypothetical protein 0.0042 0.2551 0.2551
Loa Loa (eye worm) hypothetical protein 0.0049 0.3095 0.3095
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0959 0.5
Echinococcus multilocularis solute carrier family 12 0.0049 0.3095 0.541
Schistosoma mansoni ap endonuclease 0.0021 0.0959 0.1677
Schistosoma mansoni P2X receptor subunit 0.0082 0.5721 1
Echinococcus multilocularis p2X purinoceptor 4 0.0082 0.5721 1
Schistosoma mansoni P2X receptor subunit 0.0082 0.5721 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.2551 0.2551
Loa Loa (eye worm) hypothetical protein 0.0049 0.3095 0.3095
Trichomonas vaginalis ap endonuclease, putative 0.0021 0.0959 0.5
Schistosoma mansoni solute carrier family 12 electroneutral k-cl cotransporter 0.0049 0.3095 0.541
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0959 0.5
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0959 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0021 0.0959 0.5
Brugia malayi Amino acid permease family protein 0.0049 0.3095 0.3095
Echinococcus granulosus p2X purinoceptor 4 0.0082 0.5721 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0959 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 1000 nM Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as effect on intracellular calcium influx ChEMBL. 17585854
IC50 (functional) > 1000 nM Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as effect on intracellular calcium influx ChEMBL. 17585854

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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