Detailed information for compound 1718114

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.31 | Formula: C19H12N2O4
  • H donors: 0 H acceptors: 3 LogP: 3.93 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1c2ccccc2Oc2c1cccc2)c1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C19H12N2O4/c22-19(13-9-11-14(12-10-13)21(23)24)20-15-5-1-3-7-17(15)25-18-8-4-2-6-16(18)20/h1-12H
  • InChiKey: HORYLVQODYGBBZ-UHFFFAOYSA-N  

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 purinergic receptor P2X, ligand-gated ion channel, 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni P2X receptor subunit Get druggable targets OG5_132622 All targets in OG5_132622
Schistosoma japonicum ko:K05218 purinergic receptor P2X, ligand-gated ion channel 4, putative Get druggable targets OG5_132622 All targets in OG5_132622
Echinococcus multilocularis p2X purinoceptor 4 Get druggable targets OG5_132622 All targets in OG5_132622
Schistosoma mansoni P2X receptor subunit Get druggable targets OG5_132622 All targets in OG5_132622
Echinococcus granulosus p2X purinoceptor 4 Get druggable targets OG5_132622 All targets in OG5_132622
Echinococcus multilocularis p2X purinoceptor 4 Get druggable targets OG5_132622 All targets in OG5_132622
Echinococcus granulosus p2X purinoceptor 4 Get druggable targets OG5_132622 All targets in OG5_132622
Echinococcus granulosus p2X purinoceptor 4 Get druggable targets OG5_132622 All targets in OG5_132622
Schistosoma japonicum ko:K05218 purinergic receptor P2X, ligand-gated ion channel 4, putative Get druggable targets OG5_132622 All targets in OG5_132622
Echinococcus multilocularis p2X purinoceptor 4 Get druggable targets OG5_132622 All targets in OG5_132622

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 presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.4932 0.3791 1
Echinococcus multilocularis nicalin 0.0883 0.0585 0.0585
Loa Loa (eye worm) hypothetical protein 0.0632 0.0386 0.0386
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0728 0.0463 0.0463
Echinococcus granulosus Nicastrin 0.2404 0.1789 0.1789
Echinococcus multilocularis voltage gated potassium channel 0.0211 0.0053 0.0053
Echinococcus granulosus gamma secretase subunit aph 1 1.2773 1 1
Brugia malayi hypothetical protein 0.1727 0.1253 0.1253
Echinococcus multilocularis gamma secretase subunit aph 1 1.2773 1 1
Echinococcus granulosus presenilin 0.4932 0.3791 0.3791
Brugia malayi hypothetical protein 0.2404 0.1789 0.1789
Echinococcus multilocularis Nicastrin 0.2404 0.1789 0.1789
Echinococcus granulosus p2X purinoceptor 4 0.0249 0.0083 0.0083
Brugia malayi Presenilin-like protein At2g29900 0.1727 0.1253 0.1253
Trypanosoma brucei Aph-1 protein, putative 0.4977 0.3827 1
Brugia malayi Presenilin spe-4 0.1727 0.1253 0.1253
Schistosoma mansoni voltage-gated potassium channel 0.0795 0.0516 0.0516
Echinococcus granulosus p2X purinoceptor 4 0.0249 0.0083 0.0083
Echinococcus granulosus nicalin 0.0883 0.0585 0.0585
Trypanosoma cruzi Aph-1 protein, putative 0.4977 0.3827 1
Loa Loa (eye worm) hypothetical protein 0.2404 0.1789 0.1789
Schistosoma mansoni voltage-gated potassium channel 0.0211 0.0053 0.0053
Loa Loa (eye worm) hypothetical protein 0.0211 0.0053 0.0053
Brugia malayi hypothetical protein 0.2404 0.1789 0.1789
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.4932 0.3791 0.9889
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.4932 0.3791 1
Schistosoma mansoni hypothetical protein 0.2404 0.1789 0.1789
Echinococcus multilocularis p2X purinoceptor 4 0.0249 0.0083 0.0083
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.4629 0.3551 0.3551
Echinococcus granulosus p2X purinoceptor 4 0.0249 0.0083 0.0083
Trichomonas vaginalis Nicastrin precursor, putative 0.2404 0.1789 0.472
Loa Loa (eye worm) presenilin spe-4 0.1727 0.1253 0.1253
Echinococcus granulosus presenilin enhancer 2 0.4629 0.3551 0.3551
Schistosoma mansoni voltage-gated potassium channel 0.0211 0.0053 0.0053
Brugia malayi Presenilin spe-4 0.1727 0.1253 0.1253
Entamoeba histolytica presenilin 1 peptidase, putative 0.4932 0.3791 1
Schistosoma mansoni P2X receptor subunit 0.0249 0.0083 0.0083
Brugia malayi Presenilin family protein 0.4932 0.3791 0.3791
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.4932 0.3791 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.4932 0.3791 0.9889
Trichomonas vaginalis Nicastrin precursor, putative 0.2404 0.1789 0.472
Schistosoma mansoni gamma-secretase subunit aph-1 1.2773 1 1
Brugia malayi gamma-secretase subunit pen-2 0.4629 0.3551 0.3551
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0211 0.0053 0.0053
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0728 0.0463 0.0463
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.4932 0.3791 1
Brugia malayi Presenilin spe-4 0.1727 0.1253 0.1253
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0728 0.0463 0.0463
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.4932 0.3791 0.9889
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0728 0.0463 0.0463
Schistosoma mansoni voltage-gated potassium channel 0.0795 0.0516 0.0516
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.4932 0.3791 0.3791
Echinococcus multilocularis Nicastrin 0.2404 0.1789 0.1789
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.1393 0.0989 0.1245
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.068 0.0425 0.112
Echinococcus granulosus voltage gated potassium channel 0.0211 0.0053 0.0053
Toxoplasma gondii hypothetical protein 0.1727 0.1253 1
Brugia malayi hypothetical protein 0.1727 0.1253 0.1253
Trypanosoma cruzi Aph-1 protein, putative 0.4977 0.3827 1
Schistosoma mansoni P2X receptor subunit 0.0249 0.0083 0.0083
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0211 0.0053 0.0053
Loa Loa (eye worm) gamma-secretase subunit aph-1 1.2773 1 1
Echinococcus multilocularis presenilin enhancer 2 0.4629 0.3551 0.3551
Brugia malayi hypothetical protein 0.1727 0.1253 0.1253
Echinococcus multilocularis p2X purinoceptor 4 0.0249 0.0083 0.0083
Echinococcus multilocularis presenilin 0.4932 0.3791 0.3791
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.068 0.0425 0.112
Echinococcus multilocularis p2X purinoceptor 4 0.0249 0.0083 0.0083
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0211 0.0053 0.0053

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.29 uM Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx compound preincubated for 30 mins before ATP treatment by Fluo-4 AM fluorescence method ChEMBL. 23075067
Inhibition (functional) = 27 % Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated at IC50 for 30 mins before ATP treatment by Fluo-4 AM fluorescence method ChEMBL. 23075067
Inhibition (functional) = 51 % Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated at 100 uM for 30 mins before ATP treatment by Fluo-4 AM fluorescence method ChEMBL. 23075067

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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