Detailed information for compound 948842

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 275.305 | Formula: C17H13N3O
  • H donors: 0 H acceptors: 2 LogP: 3.98 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)COc1cc2nncn2c2c1cccc2
  • InChi: 1S/C17H13N3O/c1-2-6-13(7-3-1)11-21-16-10-17-19-18-12-20(17)15-9-5-4-8-14(15)16/h1-10,12H,11H2
  • InChiKey: BKUMSRDWJGEBCY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trichomonas vaginalis transmembrane protein nessy, putative 0.0097 0 0.5
Leishmania major glycerol uptake protein, putative 0.0097 0 0.5
Schistosoma mansoni P2X receptor subunit 0.18 0.9112 0.9112
Echinococcus multilocularis p2X purinoceptor 4 0.1966 1 1
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0575 0.2561 1
Leishmania major glycerol uptake protein, putative 0.0097 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0097 0 0.5
Brugia malayi diacylglycerol acyltransferase 0.0575 0.2561 1
Schistosoma mansoni hypothetical protein 0.0177 0.0427 0.0427
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0213 0.062 0.062
Schistosoma mansoni hypothetical protein 0.0177 0.0427 0.0427
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0097 0 0.5
Entamoeba histolytica hypothetical protein 0.0097 0 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0575 0.2561 1
Treponema pallidum alginate O-acetylation protein (algI) 0.0097 0 0.5
Schistosoma mansoni P2X receptor subunit 0.18 0.9112 0.9112
Trypanosoma cruzi GUP1, putative 0.0097 0 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0097 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0097 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0097 0 0.5
Leishmania major hypothetical protein, conserved 0.0097 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0097 0 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0097 0 0.5
Schistosoma mansoni P2X receptor subunit 0.1966 1 1
Echinococcus multilocularis geminin 0.0177 0.0427 0.0427
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0575 0.2561 0.5
Echinococcus granulosus p2X purinoceptor 4 0.1966 1 1
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0575 0.2561 0.2561
Loa Loa (eye worm) hypothetical protein 0.0479 0.2044 0.798
Leishmania major glycerol uptake protein, putative 0.0097 0 0.5
Echinococcus granulosus p2X purinoceptor 4 0.1966 1 1
Entamoeba histolytica vacuolar protein sorting 26 0.0097 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0097 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0097 0 0.5
Leishmania major glycerol uptake protein, putative 0.0097 0 0.5
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0575 0.2561 0.2561
Trichomonas vaginalis porcupine, putative 0.0097 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0097 0 0.5
Trypanosoma cruzi GUP1, putative 0.0097 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0097 0 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.1966 1 1
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0575 0.2561 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0575 0.2561 0.2561
Trichomonas vaginalis conserved hypothetical protein 0.0097 0 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0575 0.2561 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.1966 1 1
Schistosoma mansoni P2X receptor subunit 0.1966 1 1
Leishmania major glycerol uptake protein, putative 0.0097 0 0.5
Onchocerca volvulus 0.0097 0 0.5
Echinococcus granulosus geminin 0.0177 0.0427 0.0427

Activities

Activity type Activity value Assay description Source Reference
ED50 (ADMET) = 9.5 mg Kg-1 Anticonvulsant activity in ip dosed C57B/6 mouse assessed as protection against 3-mercaptopropionic acid-induced tonic seizure administered 30 mins before 3-mercaptopropionic acid challenge measured after 1 hrs ChEMBL. 18752871
ED50 (ADMET) = 19 mg Kg-1 Anticonvulsant activity in ip dosed C57B/6 mouse assessed as protection against thiosemicarbazide-induced tonic seizure administered 30 mins before thiosemicarbazide challenge measured after 1 hrs ChEMBL. 18752871
ED50 (functional) = 22.8 mg Kg-1 Anticonvulsant activity in ip dosed C57B/6 mouse assessed as protection against maximal electroshock-induced seizure after 30 mins ChEMBL. 18752871
ED50 (ADMET) = 27.4 mg Kg-1 Anticonvulsant activity in ip dosed C57B/6 mouse assessed as protection against pentylenetetrazole-induced clonic seizure administered 30 mins before pentylenetetrazole challenge measured after 30 mins ChEMBL. 18752871
ED50 (ADMET) = 38 mg Kg-1 Anticonvulsant activity in ip dosed C57B/6 mouse assessed as protection against isoniazid-induced tonic seizure administered 30 mins before isoniazide challenge measured after 1 hrs ChEMBL. 18752871
TD50 (ADMET) = 273.9 mg Kg-1 Neurotoxicity in ip dosed C57B/6 mouse after 30 mins by rotarod test ChEMBL. 18752871

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

No literature references available for this target.

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