Detailed information for compound 459143

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.394 | Formula: C18H23N3O2
  • H donors: 2 H acceptors: 2 LogP: 2.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c[nH]nc1)NC[C@@H]1CC[C@@H](CC1)COc1ccccc1
  • InChi: 1S/C18H23N3O2/c22-18(16-11-20-21-12-16)19-10-14-6-8-15(9-7-14)13-23-17-4-2-1-3-5-17/h1-5,11-12,14-15H,6-10,13H2,(H,19,22)(H,20,21)/t14-,15+
  • InChiKey: RUYPBOXJPJJGMI-GASCZTMLSA-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 Glutamate [NMDA] receptor subunit epsilon 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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 granulosus 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
Brugia malayi hypothetical protein 0.0212 0.0886 0.4042
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0105 0.0189 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0212 0.0886 0.4042
Trichomonas vaginalis conserved hypothetical protein 0.0157 0.0533 1
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0105 0.0189 1
Brugia malayi LBP/BPI 0.0157 0.0533 0.1997
Loa Loa (eye worm) hypothetical protein 0.0212 0.0886 0.071
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0212 0.0886 0.4042
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0105 0.0189 0.0305
Onchocerca volvulus 0.0369 0.1912 1
Loa Loa (eye worm) hypothetical protein 0.0212 0.0886 0.071
Schistosoma mansoni nicalin (M28 family) 0.0105 0.0189 0.0305
Onchocerca volvulus 0.0369 0.1912 1
Onchocerca volvulus 0.0369 0.1912 1
Loa Loa (eye worm) hypothetical protein 0.0369 0.1912 0.1756
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0143 0.0439 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.0105 0.0189 0.5
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0105 0.0189 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0212 0.0886 0.071
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0212 0.0886 0.071
Trypanosoma brucei glutaminyl cyclase, putative 0.0105 0.0189 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0105 0.0189 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0369 0.1912 1
Toxoplasma gondii peptidase, M28 family protein 0.0105 0.0189 0.5
Loa Loa (eye worm) hypothetical protein 0.0212 0.0886 0.071
Onchocerca volvulus 0.0157 0.0533 0.1997
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0369 0.1912 1
Loa Loa (eye worm) hypothetical protein 0.1068 0.6469 0.6401
Loa Loa (eye worm) hypothetical protein 0.0212 0.0886 0.071
Onchocerca volvulus 0.0369 0.1912 1
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0105 0.0189 0.0194
Leishmania major glutaminyl cyclase, putative 0.0105 0.0189 0.5
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0212 0.0886 0.4042
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.103 0.6219 1
Brugia malayi hypothetical protein 0.0212 0.0886 0.4042
Brugia malayi hypothetical protein 0.0157 0.0533 0.1997
Schistosoma mansoni Fxna peptidase (M28 family) 0.0105 0.0189 0.0305
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0369 0.1912 0.1756
Onchocerca volvulus 0.0212 0.0886 0.4042
Onchocerca volvulus 0.0369 0.1912 1
Onchocerca volvulus 0.0369 0.1912 1
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0105 0.0189 0.0194
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0105 0.0189 0.0194
Loa Loa (eye worm) hypothetical protein 0.0157 0.0533 0.0351
Onchocerca volvulus 0.0212 0.0886 0.4042
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.1572 0.975 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.0533 0.0351
Toxoplasma gondii hypothetical protein 0.0105 0.0189 0.5
Loa Loa (eye worm) hypothetical protein 0.1467 0.9068 0.905
Leishmania major hypothetical protein, conserved 0.0105 0.0189 0.5
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0105 0.0189 0.0305
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0143 0.0439 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.0369 0.1912 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.0533 0.0351
Loa Loa (eye worm) hypothetical protein 0.0157 0.0533 0.0351
Onchocerca volvulus 0.0369 0.1912 1
Onchocerca volvulus 0.0369 0.1912 1
Loa Loa (eye worm) hypothetical protein 0.0212 0.0886 0.071

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 14 nM Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane ChEMBL. 17766107
Ki (binding) = 14 nM Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane ChEMBL. 17766107
t1/2 (ADMET) = 44 min Metabolic stability assessed as half life in human liver microsomes ChEMBL. 17766107

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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