Detailed information for compound 1637261

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.353 | Formula: C18H18FN3O
  • H donors: 1 H acceptors: 1 LogP: 2.71 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1CN1CCOCC1)nc([nH]2)c1ccccc1
  • InChi: 1S/C18H18FN3O/c19-15-6-7-16-17(14(15)12-22-8-10-23-11-9-22)21-18(20-16)13-4-2-1-3-5-13/h1-7H,8-12H2,(H,20,21)
  • InChiKey: TVQMFXVAQGMUTC-UHFFFAOYSA-N  


Substructure search Similarity search

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 glutamate receptor, ionotropic, N-methyl D-aspartate 2B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K05314 glutamate receptor, ionotropic, N-methyl-D-aspartate 2, invertebrate, putative Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
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 glucosylceramidase, putative 0.0299 0.3062 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0293 0.298 0.298
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0557 0.6867 0.5
Chlamydia trachomatis biotin carboxylase 0.0266 0.2583 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0293 0.298 0.298
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0131 0.0595 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.0477 0.5681 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0104 0.0198 0.0198
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0557 0.6867 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0207 0.1704 0.1027
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0131 0.0595 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0293 0.298 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0104 0.0198 0.0198
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.3062 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0293 0.298 0.2839
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.077 1 1
Trypanosoma brucei acetyl-CoA carboxylase 0.077 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.0743 0.9603 1
Leishmania major acetyl-CoA carboxylase, putative 0.077 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0293 0.298 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0293 0.298 0.5074
Schistosoma mansoni acetyl-CoA carboxylase 0.077 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0293 0.298 0.298
Toxoplasma gondii pyruvate carboxylase 0.0293 0.298 0.2839
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.077 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0293 0.298 0.5074
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0293 0.298 0.298
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0293 0.298 0.2839
Trichomonas vaginalis glucosylceramidase, putative 0.0207 0.1704 0.1027
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0743 0.9603 1
Schistosoma mansoni pyruvate carboxylase 0.0293 0.298 0.298
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.3062 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0293 0.298 1
Mycobacterium ulcerans pyruvate carboxylase 0.0293 0.298 1
Onchocerca volvulus Glucosylceramidase homolog 0.0196 0.1549 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0293 0.298 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.077 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0293 0.298 1
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.3062 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0293 0.298 1
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.3062 1
Trypanosoma brucei unspecified product 0.0193 0.1501 0.1329
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.3062 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0104 0.0198 0.0198
Leishmania major carboxylase, putative 0.0293 0.298 0.2839
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0293 0.298 0.2839
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0293 0.298 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 4.3 Antagonist activity at human NR1-NR2A receptor by FLIPR-based Ca2+ flux assay ChEMBL. 22366657
IC50 (binding) = 5.6 Displacement of [3H]-Ro256981 from human NR2B receptor ChEMBL. 22366657
Inhibition (binding) Reversible inhibition of human NR1-NR2B receptor expressed in HEK293T cells assessed as inhibition of glycine-induced response by whole cell voltage clamp electrophysiology assay ChEMBL. 22366657
Inhibition (binding) Reversible inhibition of human NR1-NR2B receptor expressed in HEK293T cells assessed as inhibition of glutamate-induced response by whole cell voltage clamp electrophysiology assay ChEMBL. 22366657

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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