Detailed information for compound 1714934

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 305.412 | Formula: C18H27NO3
  • H donors: 2 H acceptors: 2 LogP: 4.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OCC(=O)Nc1ccccc1O)C(C)C
  • InChi: 1S/C18H27NO3/c1-12(2)14-9-8-13(3)10-17(14)22-11-18(21)19-15-6-4-5-7-16(15)20/h4-7,12-14,17,20H,8-11H2,1-3H3,(H,19,21)/t13-,14+,17-/m1/s1
  • InChiKey: CPQJEADHACKYMQ-JKIFEVAISA-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
Echinococcus multilocularis 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 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
Echinococcus granulosus 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
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

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
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0229 0.8834 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0229 0.8834 1
Echinococcus granulosus p2X purinoceptor 4 0.0249 1 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0229 0.8834 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0229 0.8834 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0229 0.8834 1
Schistosoma mansoni P2X receptor subunit 0.0249 1 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0229 0.8834 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0249 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0229 0.8834 1
Schistosoma mansoni P2X receptor subunit 0.0249 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0229 0.8834 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0229 0.8834 1
Echinococcus multilocularis p2X purinoceptor 4 0.0249 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0229 0.8834 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0229 0.8834 0.8026
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0229 0.8834 0.8834
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0229 0.8834 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0229 0.8834 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0229 0.8834 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0229 0.8834 0.5
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0229 0.8834 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0229 0.8834 0.8834
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0229 0.8834 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0229 0.8834 1
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0229 0.8834 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0229 0.8834 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0229 0.8834 0.8026
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0229 0.8834 0.8026
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0229 0.8834 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0229 0.8834 0.5
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0229 0.8834 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0229 0.8834 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0229 0.8834 0.8834
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0158 0.4573 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0229 0.8834 0.5
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0158 0.4573 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0229 0.8834 0.8026
Echinococcus granulosus p2X purinoceptor 4 0.0249 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0229 0.8834 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0229 0.8834 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0249 1 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0229 0.8834 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0229 0.8834 0.8834
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0229 0.8834 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0229 0.8834 0.5
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0229 0.8834 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.39 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) = 77 % 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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