Detailed information for compound 1773131

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.443 | Formula: C21H26N2O2
  • H donors: 2 H acceptors: 2 LogP: 3.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1(NC(=O)c2ccccc2)C2CC3CC1CC(C2)C3)NC1CC1
  • InChi: 1S/C21H26N2O2/c24-19(15-4-2-1-3-5-15)23-21(20(25)22-18-6-7-18)16-9-13-8-14(11-16)12-17(21)10-13/h1-5,13-14,16-18H,6-12H2,(H,22,25)(H,23,24)
  • InChiKey: AAOSHCZHKBUIHB-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 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
Schistosoma mansoni 6-phosphofructokinase 0.1632 1 0.5
Giardia lamblia Hypothetical protein 0.0963 0.2852 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0963 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1632 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1604 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0963 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.1604 0.9706 0.9706
Loa Loa (eye worm) hypothetical protein 0.1632 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1632 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.1604 0.9706 0.9706
Onchocerca volvulus 0.1632 1 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1604 0.9706 0.9706
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.1632 1 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1632 1 1
Loa Loa (eye worm) hypothetical protein 0.1604 0.9706 0.9604
Mycobacterium ulcerans hypothetical protein 0.0963 0.2852 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0963 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1632 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Agonist activity at P2X7 in Sprague-Dawley rat synaptosome assessed as [3H]D-aspartate efflux preincubated at 10 to 50 uM for 8 mins by liquid scintillation counting ChEMBL. 24900736
IC50 (binding) = 7.7 uM Antagonist activity at P2X7 in Sprague-Dawley rat synaptosome assessed as inhibition of BzATP-induced [3H]D-aspartate efflux compound preincubated for 8 mins by liquid scintillation counting ChEMBL. 24900736
Inhibition (binding) Antagonist activity at P2X7 in Sprague-Dawley rat synaptosome assessed as inhibition of BzATP-induced [3H]D-aspartate efflux preincubated at 50 uM for 8 mins by liquid scintillation counting ChEMBL. 24900736
Inhibition (binding) Inhibition of COX-1 (unknown origin) ChEMBL. 24900736
Inhibition (functional) Analgesic activity in Swiss albino mouse assessed as inhibition of acetic acid-induced abdominal contraction at 3 mg/kg, po measured after 30 mins ChEMBL. 24900736
Inhibition (binding) Antagonist activity at P2X7 in Sprague-Dawley rat synaptosome assessed as inhibition of BzATP-induced [3H]D-aspartate efflux preincubated at 50 uM for 8 mins by liquid scintillation counting in absence of extracellular Ca2+ ChEMBL. 24900736
Inhibition (functional) Analgesic activity in Swiss albino mouse assessed as inhibition of acetic acid-induced abdominal contraction at 10 mg/kg, po measured after 30 mins in presence of naxolone ChEMBL. 24900736
Inhibition (functional) Analgesic activity in Swiss albino mouse assessed as inhibition of acetic acid-induced abdominal contraction at 10 mg/kg, po measured after 30 mins in presence of SR-141716A ChEMBL. 24900736
Inhibition (binding) Inhibition of COX-2 (unknown origin) ChEMBL. 24900736
Inhibition (binding) Antagonist activity at P2X7 in Sprague-Dawley rat synaptosome assessed as inhibition of BzATP-induced [3H]D-aspartate efflux preincubated at 50 uM for 8 mins by liquid scintillation counting in presence of inhibitor of glutamate transporter Rose bengal ChEMBL. 24900736

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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