Detailed information for compound 1722050

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.338 | Formula: C20H15NO3
  • H donors: 0 H acceptors: 1 LogP: 4.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1c2ccccc2Oc2c1cccc2)OCc1ccccc1
  • InChi: 1S/C20H15NO3/c22-20(23-14-15-8-2-1-3-9-15)21-16-10-4-6-12-18(16)24-19-13-7-5-11-17(19)21/h1-13H,14H2
  • InChiKey: KGVCOYMLGBNCDW-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
Rattus norvegicus P2X purinoceptor 4 Starlite/ChEMBL References
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 2 Starlite/ChEMBL References
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 7 Starlite/ChEMBL References
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 1 Starlite/ChEMBL References
Mus musculus purinergic receptor P2X, ligand-gated ion channel 4 Starlite/ChEMBL References
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 4 Starlite/ChEMBL References
Homo sapiens purinergic receptor P2X, ligand-gated ion channel, 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
Schistosoma mansoni P2X receptor subunit 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K00599 protein arginine N-methyltransferase 5 [EC:2.1.1.-], putative P2X purinoceptor 4   388 aa 445 aa 25.6 %
Echinococcus granulosus p2X purinoceptor 4 purinergic receptor P2X, ligand-gated ion channel, 2 370 aa 409 aa 29.1 %
Schistosoma japonicum ko:K05218 purinergic receptor P2X, ligand-gated ion channel 4, putative P2X purinoceptor 4   388 aa 359 aa 46.0 %
Echinococcus granulosus p2X purinoceptor 4 purinergic receptor P2X, ligand-gated ion channel, 3 397 aa 383 aa 37.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.1579 1 0.5
Echinococcus granulosus acetylcholinesterase 0.1579 1 1
Echinococcus granulosus carboxylesterase 5A 0.1579 1 1
Echinococcus granulosus acetylcholinesterase 0.1579 1 1
Loa Loa (eye worm) hypothetical protein 0.1579 1 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1579 1 0.5
Echinococcus multilocularis acetylcholinesterase 0.1579 1 1
Loa Loa (eye worm) carboxylesterase 0.1579 1 0.5
Echinococcus multilocularis carboxylesterase 5A 0.1579 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1579 1 1
Brugia malayi Carboxylesterase family protein 0.1579 1 0.5
Echinococcus multilocularis acetylcholinesterase 0.1579 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 9 % Antagonist activity at human P2X7 receptor at 10 uM by cell-based calcium influx assay ChEMBL. 23075067
Activity (functional) = 13 % Antagonist activity at human P2X2 receptor at 10 uM by cell-based calcium influx assay ChEMBL. 23075067
Activity (functional) = 49 % Antagonist activity at human P2X3 receptor at 10 uM by cell-based calcium influx assay ChEMBL. 23075067
IC50 (functional) = 0.189 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
IC50 (binding) = 0.189 uM Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay ChEMBL. 24411477
IC50 (functional) = 1.77 uM Antagonist activity at mouse P2X4 receptor by cell-based calcium influx assay ChEMBL. 23075067
IC50 (functional) = 2.1 uM Antagonist activity at rat P2X4 receptor by cell-based calcium influx assay ChEMBL. 23075067
IC50 (functional) = 6.52 uM Antagonist activity at human P2X1 receptor by cell-based calcium influx assay ChEMBL. 23075067
IC50 (functional) > 10 uM Antagonist activity at human P2X7 receptor by cell-based calcium influx assay ChEMBL. 23075067
IC50 (functional) = 10 uM Antagonist activity at human P2X3 receptor by cell-based calcium influx assay ChEMBL. 23075067
IC50 (functional) > 10 uM Antagonist activity at human P2X2 receptor by cell-based calcium influx assay ChEMBL. 23075067
Inhibition (functional) = 77 % Antagonist activity at human P2X4 receptor expressed in 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated at 10 uM for 30 mins before ATP treatment by Fluo-4 AM fluorescence method ChEMBL. 23075067
Inhibition (binding) = 77 % Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx at 100 uM preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay ChEMBL. 24411477

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

2 literature references were collected for this gene.

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