Detailed information for compound 1723153

Basic information

Technical information
  • TDR Targets ID: 1723153
  • Name: (2S)-N-[5-[3-[4-[[(2S)-2-amino-5-(diaminometh ylideneamino)pentanoyl]amino]butylamino]propa noylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl) acetyl]amino]butanediamide
  • MW: 664.797 | Formula: C30H52N10O7
  • H donors: 11 H acceptors: 7 LogP: -2.76 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C(CCNCCCCNC(=O)[C@H](CCCNC(=N)N)N)NCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(cc1O)O)CC(=O)N
  • InChi: 1S/C30H52N10O7/c31-22(7-6-15-39-30(33)34)28(46)37-14-5-4-11-35-16-10-26(44)36-12-2-1-3-13-38-29(47)23(19-25(32)43)40-27(45)17-20-8-9-21(41)18-24(20)42/h8-9,18,22-23,35,41-42H,1-7,10-17,19,31H2,(H2,32,43)(H,36,44)(H,37,46)(H,38,47)(H,40,45)(H4,33,34,39)/t22-,23-/m0/s1
  • InChiKey: FWMLZLXWSGWYGY-GOTSBHOMSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-N-[5-[3-[4-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]butanediamide
  • (2S)-N-[5-[[3-[4-[[(2S)-2-amino-5-guanidino-1-oxopentyl]amino]butylamino]-1-oxopropyl]amino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)-1-oxoethyl]amino]butanediamide
  • (2S)-N-[5-[3-[4-[[(2S)-2-amino-5-guanidino-pentanoyl]amino]butylamino]propanoylamino]pentyl]-2-[[2-(2,4-dihydroxyphenyl)acetyl]amino]succinamide
  • (2S)-N-[5-[3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butylamino]propanoylamino]pentyl]-2-[2-(2,4-dihydroxyphenyl)ethanoylamino]butanediamide
  • 107288-22-2

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate [NMDA] receptor subunit epsilon 1 Starlite/ChEMBL References
Rattus norvegicus Glutamate receptor ionotropic, AMPA 1 Starlite/ChEMBL References
Rattus norvegicus Glutamate receptor ionotropic kainate 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glutamate receptor ionotropic kainate 3 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma mansoni glutamate receptor kainate Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Schistosoma japonicum Glutamate receptor delta-2 subunit precursor, putative Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Schistosoma japonicum expressed protein Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor subunit protein glur Get druggable targets OG5_128645 All targets in OG5_128645
Schistosoma japonicum Glutamate receptor, ionotropic kainate 1 precursor, putative Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate (NMDA) receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Brugia malayi Glutamate receptor 1 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis NMDA receptor Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus glutamate NMDA receptor subunit Get druggable targets OG5_129290 All targets in OG5_129290
Echinococcus multilocularis glutamate receptor ionotropic kainate Get druggable targets OG5_127034 All targets in OG5_127034
Loa Loa (eye worm) glutamate receptor 1 Get druggable targets OG5_128645 All targets in OG5_128645
Schistosoma japonicum Glutamate receptor, ionotropic kainate 3 precursor, putative Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Schistosoma mansoni glutamate receptor NMDA 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
Schistosoma japonicum expressed protein Get druggable targets OG5_127034 All targets in OG5_127034
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor ionotropic kainate Get druggable targets OG5_127034 All targets in OG5_127034
Echinococcus multilocularis glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 2 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Get druggable targets OG5_127034 All targets in OG5_127034
Brugia malayi Glutamate receptor 2 precursor Get druggable targets OG5_128645 All targets in OG5_128645
Echinococcus multilocularis glutamate receptor 4 Get druggable targets OG5_128645 All targets in OG5_128645
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128645 All targets in OG5_128645
Schistosoma mansoni glutamate receptor kainate Get druggable targets OG5_127034 All targets in OG5_127034

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 809 aa 33.6 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 888 aa 34.0 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 809 aa 34.1 %
Drosophila melanogaster Glutamate receptor IA Glutamate receptor ionotropic kainate 1   949 aa 913 aa 34.5 %
Drosophila melanogaster NMDA receptor 2 Glutamate receptor ionotropic, AMPA 1   907 aa 789 aa 22.1 %
Drosophila melanogaster Glutamate receptor IIB Glutamate receptor ionotropic, AMPA 1   907 aa 863 aa 27.8 %
Onchocerca volvulus Glutamate receptor ionotropic, AMPA 1   907 aa 796 aa 40.5 %
Onchocerca volvulus Putative 39S ribosomal protein L45, mitochondrial Glutamate receptor ionotropic, AMPA 1   907 aa 799 aa 37.7 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 886 aa 34.2 %
Schistosoma mansoni glutamate receptor kainate Glutamate receptor ionotropic, AMPA 1   907 aa 753 aa 33.2 %
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 779 aa 33.4 %
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 Glutamate receptor ionotropic, AMPA 1   907 aa 779 aa 33.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0262 0.3898 0.3898
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0347 0.6295 0.5
Echinococcus granulosus glutamate receptor 2 0.0394 0.7613 0.7613
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0197 0.2093 0.2093
Echinococcus granulosus glutamate receptor 1 0.0255 0.3715 0.3715
Schistosoma mansoni glutamate receptor NMDA 0.0247 0.3496 0.4003
Loa Loa (eye worm) hypothetical protein 0.0255 0.3715 0.292
Echinococcus multilocularis glutamate receptor 2 0.0436 0.8776 0.8776
Echinococcus granulosus glutamate receptor subunit protein glur 0.034 0.6102 0.6102
Brugia malayi Glutamate receptor 2 precursor 0.0436 0.8776 0.5
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H 0.0347 0.6295 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0262 0.3898 0.3898
Loa Loa (eye worm) glutamate receptor 1 0.0436 0.8776 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0262 0.3898 0.3898
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0247 0.3496 0.3496
Schistosoma mansoni hypothetical protein 0.0347 0.6295 1
Echinococcus multilocularis glutamate receptor 4 0.0255 0.3715 0.3715
Echinococcus multilocularis nmda type glutamate receptor 0.016 0.1048 0.1048
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0262 0.3898 0.3898
Loa Loa (eye worm) hypothetical protein 0.0255 0.3715 0.292
Echinococcus granulosus glutamate receptor 4 0.0255 0.3715 0.3715
Schistosoma mansoni glutamate receptor kainate 0.0218 0.2674 0.224
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0347 0.6295 0.6295
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0262 0.3898 0.3898
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0262 0.3898 0.3898
Schistosoma mansoni glutamate receptor kainate 0.0218 0.2674 0.224
Loa Loa (eye worm) hypothetical protein 0.0255 0.3715 0.292
Brugia malayi Glutamate receptor 1 precursor 0.0436 0.8776 0.5
Echinococcus multilocularis glutamate receptor 2 0.0394 0.7613 0.7613
Echinococcus granulosus nmda type glutamate receptor 0.016 0.1048 0.1048
Echinococcus granulosus glutamate NMDA receptor subunit 0.0247 0.3496 0.3496
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.0347 0.6295 0.5
Echinococcus multilocularis glutamate receptor subunit protein glur 0.034 0.6102 0.6102
Schistosoma mansoni glutamate receptor NMDA 0.0224 0.2852 0.2623

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 137 nM Antagonist activity at rat GluA1 receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay ChEMBL. 23092360
IC50 (functional) = 164 nM Antagonist activity at rat GluK1 receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay ChEMBL. 23092360
IC50 (functional) = 5406 nM Antagonist activity at rat glutamate N1/2A receptor expressed in Xenopus oocytes at membrane potential -60 mV by two-electrode voltage-clamp electrophysiology assay ChEMBL. 23092360

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.