Detailed information for compound 1250006

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 552.751 | Formula: C31H48N6O3
  • H donors: 6 H acceptors: 3 LogP: 2.19 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCNCCCCNCCCNC(=O)[C@@H](NC(=O)c1ccccc1)CCCCNC(=O)Cc1ccccc1
  • InChi: 1S/C31H48N6O3/c32-18-11-21-33-19-9-10-20-34-22-12-24-36-31(40)28(37-30(39)27-15-5-2-6-16-27)17-7-8-23-35-29(38)25-26-13-3-1-4-14-26/h1-6,13-16,28,33-34H,7-12,17-25,32H2,(H,35,38)(H,36,40)(H,37,39)/t28-/m0/s1
  • InChiKey: AWQSDFYHCFZOJA-NDEPHWFRSA-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 1 References
Homo sapiens glutamate receptor, ionotropic, N-methyl D-aspartate 2A 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
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum expressed protein Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus multilocularis glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma mansoni glutamate receptor NMDA Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus granulosus glutamate receptor NMDA Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
Schistosoma japonicum Glutamate [NMDA] receptor subunit zeta-1 precursor, putative Get druggable targets OG5_133478 All targets in OG5_133478
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
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 nmda type glutamate receptor Get druggable targets OG5_133478 All targets in OG5_133478
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
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0258 0.2798 0.5
Schistosoma mansoni pyruvate carboxylase 0.0258 0.2798 0.2543
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0654 0.9593 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0258 0.2798 0.1741
Trypanosoma cruzi acetyl-CoA carboxylase 0.042 0.5569 1
Chlamydia trachomatis biotin carboxylase 0.0235 0.239 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0153 0.0989 0.0671
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0678 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0258 0.2798 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.0678 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0491 0.6785 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0678 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0113 0.0308 0.0308
Brugia malayi Carboxyl transferase domain containing protein 0.0654 0.9593 0.5
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0116 0.035 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0258 0.2798 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0258 0.2798 0.1741
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0115 0.0341 0.0341
Echinococcus multilocularis nmda type glutamate receptor 0.0113 0.0308 0.0308
Mycobacterium ulcerans pyruvate carboxylase 0.0258 0.2798 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.0678 1 1
Echinococcus granulosus nmda type glutamate receptor 0.0104 0.0158 0.0158
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0258 0.2798 0.2798
Echinococcus granulosus glutamate NMDA receptor subunit 0.0115 0.0341 0.0341
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0258 0.2798 0.2543
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0258 0.2798 0.2543
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0258 0.2798 0.5
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0116 0.035 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0258 0.2798 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0258 0.2798 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0104 0.0158 0.0158
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0258 0.2798 0.2798
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0678 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0258 0.2798 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.0678 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0491 0.6785 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1349 nM Antagonist activity at NR1-1a/NR2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current at -60mV holding potential by two-electrode voltage-clamp electrophysiology ChEMBL. 20873775
Inhibition (functional) = 35 % Antagonist activity at GluR1 expressed in Xenopus laevis oocytes assessed as inhibition of glutamate-induced current at 0.1 uM at -60mV holding potential by two-electrode voltage-clamp electrophysiology ChEMBL. 20873775

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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