Detailed information for compound 1636803

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.39 | Formula: C19H21N3O
  • H donors: 2 H acceptors: 2 LogP: 3.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1CN1CCCC1)nc([nH]2)Cc1ccccc1
  • InChi: 1S/C19H21N3O/c23-17-9-8-16-19(15(17)13-22-10-4-5-11-22)21-18(20-16)12-14-6-2-1-3-7-14/h1-3,6-9,23H,4-5,10-13H2,(H,20,21)
  • InChiKey: NRKCOBGJIYBHGV-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
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
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 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
Echinococcus granulosus importin subunit beta 1 0.0029 0.0317 0.0522
Plasmodium falciparum protoporphyrinogen oxidase 0.0111 0.159 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0429 0.0678
Onchocerca volvulus 0.0036 0.0429 0.0213
Loa Loa (eye worm) beta-lactamase 0.0036 0.0429 0.0678
Schistosoma mansoni glutamate receptor kainate 0.0024 0.0245 0.0394
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0316 0.0521
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0316 0.0521
Loa Loa (eye worm) hypothetical protein 0.0029 0.032 0.0505
Echinococcus multilocularis SWI:SNF complex subunit SMARCC2 0.0029 0.032 0.0527
Entamoeba histolytica SWIRM domain protein 0.0029 0.032 1
Echinococcus multilocularis snurportin 1 0.0308 0.4664 0.7726
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0384 0.5846 0.9686
Schistosoma mansoni SWI/SNF complex-related 0.0029 0.032 0.0518
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.3452 0.3851
Echinococcus multilocularis Ribosomal protein S1, RNA binding domain 0.0009 0.0007 0.0009
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0429 1
Brugia malayi beta-lactamase family protein 0.0036 0.0429 0.0681
Loa Loa (eye worm) hypothetical protein 0.0036 0.0429 0.0678
Loa Loa (eye worm) hypothetical protein 0.0029 0.0317 0.0501
Echinococcus granulosus snurportin 1 0.0308 0.4664 0.7726
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0316 0.0521
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0429 0.0678
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0429 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0541 0.8277 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0688 0.3454
Loa Loa (eye worm) glutamate receptor 1 0.0024 0.0245 0.0386
Schistosoma mansoni cpg binding protein 0.0028 0.0301 0.0487
Schistosoma mansoni importin beta-1 0.0029 0.0317 0.0514
Schistosoma mansoni amine oxidase 0.0111 0.159 0.2626
Brugia malayi CXXC zinc finger family protein 0.0028 0.0301 0.0478
Loa Loa (eye worm) glutamate receptor 2 0.0024 0.0245 0.0386
Schistosoma mansoni glutamate receptor AMPA 0.0024 0.0245 0.0394
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0111 0.159 1
Brugia malayi hypothetical protein 0.0111 0.159 0.2525
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0091 0.1282 0.2122
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0029 0.0316 0.0521
Mycobacterium ulcerans oxidoreductase 0.0111 0.159 0.1214
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0429 0.1655
Leishmania major importin beta-1 subunit, putative 0.0023 0.0232 0.0242
Brugia malayi Importin beta-1 subunit 0.0029 0.0317 0.0503
Echinococcus multilocularis nmda type glutamate receptor 0.0009 0.0007 0.0009
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0232 0.0242
Trichomonas vaginalis esterase, putative 0.0036 0.0429 1
Schistosoma mansoni glutamate receptor kainate 0.0024 0.0245 0.0394
Echinococcus granulosus glutamate receptor subunit protein glur 0.0009 0.0007 0.0009
Brugia malayi SWIRM domain containing protein 0.0413 0.6298 1
Schistosoma mansoni glutamate receptor NMDA 0.0091 0.1282 0.2115
Trypanosoma cruzi UDP-galactopyranose mutase 0.0111 0.159 1
Echinococcus multilocularis glutamate receptor 2 0.0029 0.0316 0.0521
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0786 0.1292
Loa Loa (eye worm) hypothetical protein 0.0036 0.0429 0.0678
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0384 0.5846 0.9686
Echinococcus granulosus Ribosomal protein S1 RNA binding domain 0.0009 0.0007 0.0009
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0316 0.0521
Loa Loa (eye worm) hypothetical protein 0.0036 0.0429 0.0678
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0111 0.159 0.1214
Echinococcus multilocularis 0.0111 0.159 0.2633
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0317 0.515
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0429 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0317 0.515
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0111 0.159 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0111 0.159 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0429 1
Loa Loa (eye worm) hypothetical protein 0.0413 0.6298 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0111 0.159 0.2626
Schistosoma mansoni hypothetical protein 0.0308 0.4664 0.7724
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0111 0.159 1
Schistosoma mansoni amine oxidase 0.0111 0.159 0.2626
Echinococcus multilocularis cpg binding protein 0.0029 0.0325 0.0537
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0429 0.0681
Plasmodium falciparum importin beta, putative 0.0029 0.0317 0.0852
Brugia malayi beta-lactamase family protein 0.0036 0.0429 0.0681
Schistosoma mansoni ran 0.0021 0.0198 0.0317
Toxoplasma gondii ABC1 family protein 0.0036 0.0429 0.1624
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0198 0.0312
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.032 0.5263
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0232 0.1461
Toxoplasma gondii histone lysine-specific demethylase 0.0111 0.159 0.9814
Echinococcus multilocularis dnaJ subfamily B 0.0396 0.6036 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0429 0.1655
Echinococcus multilocularis glutamate receptor ionotropic kainate 0.0009 0.0007 0.0009
Echinococcus multilocularis protoporphyrinogen oxidase 0.0111 0.159 0.2633
Brugia malayi amine oxidase, flavin-containing family protein 0.014 0.2042 0.3242
Mycobacterium tuberculosis Possible oxidoreductase 0.0111 0.159 0.148
Schistosoma mansoni cpg binding protein 0.0029 0.0325 0.0528
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0198 0.0326
Echinococcus granulosus dnaJ subfamily B 0.0396 0.6036 1
Schistosoma mansoni ran 0.0021 0.0198 0.0317
Brugia malayi SWIRM domain containing protein 0.0029 0.032 0.0507
Schistosoma mansoni hypothetical protein 0.0396 0.6036 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0429 0.0678
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.032 0.5263
Onchocerca volvulus 0.0413 0.6298 1
Schistosoma mansoni glutamate receptor kainate 0.0024 0.0245 0.0394
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0029 0.0316 0.0521
Echinococcus granulosus glutamate NMDA receptor subunit 0.0091 0.1282 0.2122
Giardia lamblia hypothetical protein 0.0029 0.032 1
Onchocerca volvulus 0.0036 0.0429 0.0213
Mycobacterium ulcerans monoamine oxidase 0.0111 0.159 0.1214
Entamoeba histolytica hypothetical protein 0.0023 0.0232 0.2775
Echinococcus granulosus SWI:SNF complex subunit SMARCC2 0.0029 0.032 0.0527
Loa Loa (eye worm) hypothetical protein 0.0036 0.0429 0.0678
Echinococcus multilocularis glutamate receptor 2 0.002 0.0177 0.029
Brugia malayi RNA, U transporter 1 0.0082 0.1145 0.1818
Toxoplasma gondii SWIRM domain-containing protein 0.0029 0.032 0.0855
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0429 0.0708
Echinococcus multilocularis glutamate receptor 2 0.0024 0.0245 0.0403
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0301 0.0475
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0111 0.159 1
Echinococcus granulosus glutamate receptor ionotropic kainate 3 0.0009 0.0007 0.0009
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0651 1 1
Brugia malayi Glutamate receptor 1 precursor 0.0024 0.0245 0.0389
Loa Loa (eye worm) hypothetical protein 0.0111 0.159 0.2523
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0429 0.0708
Leishmania major hypothetical protein, conserved 0.0036 0.0429 0.1655
Plasmodium vivax importin-beta 2, putative 0.0029 0.0317 0.0852
Schistosoma mansoni ATP-binding cassette transporter 0.0024 0.0245 0.0394
Mycobacterium ulcerans dehydrogenase 0.0111 0.159 0.1214
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0429 0.0699
Brugia malayi beta-lactamase 0.0036 0.0429 0.0681
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0232 0.1461
Echinococcus granulosus glutamate receptor 2 0.002 0.0177 0.029
Schistosoma mansoni glutamate receptor AMPA 0.0024 0.0245 0.0394
Echinococcus multilocularis importin subunit beta 1 0.0029 0.0317 0.0522
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0198 0.0315
Brugia malayi Glutamate receptor 2 precursor 0.0024 0.0245 0.0389
Entamoeba histolytica hypothetical protein 0.0029 0.032 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0429 0.1655
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0009 0.0007 0.0009
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0029 0.0316 0.0521
Echinococcus granulosus lysine specific histone demethylase 1A 0.0111 0.159 0.2633
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0308 0.4664 0.7404
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0429 0.0699
Loa Loa (eye worm) hypothetical protein 0.0384 0.5846 0.9282
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0317 0.0836
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0009 0.0007 0.0009
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0429 1
Loa Loa (eye worm) hypothetical protein 0.014 0.2042 0.3241
Trypanosoma cruzi UDP-galactopyranose mutase 0.0111 0.159 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0429 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0029 0.0316 0.0521
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0232 0.1461
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0198 0.0326
Echinococcus granulosus glutamate receptor 2 0.0029 0.0316 0.0521
Echinococcus granulosus glutamate receptor ionotropic kainate 0.0009 0.0007 0.0009
Leishmania major UDP-galactopyranose mutase 0.0111 0.159 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0384 0.5846 0.9686
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0112 0.1617 1
Echinococcus granulosus nmda type glutamate receptor 0.0009 0.0007 0.0009
Entamoeba histolytica SWIRM domain protein 0.0029 0.032 1
Onchocerca volvulus 0.0036 0.0429 0.0213
Echinococcus multilocularis NMDA receptor 0.0009 0.0007 0.0009
Mycobacterium tuberculosis Conserved hypothetical protein 0.0111 0.159 0.148
Plasmodium vivax hypothetical protein, conserved 0.0111 0.159 1
Plasmodium vivax hypothetical protein, conserved 0.0111 0.159 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.159 0.2523
Schistosoma mansoni cpg binding protein 0.0029 0.0325 0.0528
Echinococcus granulosus cpg binding protein 0.0029 0.0325 0.0537
Chlamydia trachomatis protoporphyrinogen oxidase 0.0111 0.159 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0029 0.0316 0.0513
Loa Loa (eye worm) hypothetical protein 0.0384 0.5846 0.9282

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) = 5.8 Displacement of [3H]-Ro256981 from human NR2B receptor 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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