Detailed information for compound 1760666

Basic information

Technical information
  • TDR Targets ID: 1760666
  • Name: [(3S)-7-amino-2-oxo-3-[[(2S)-3-phenyl-2-(phen ylmethoxycarbonylamino)propanoyl]amino]heptyl ] 2,6-dimethylbenzoate
  • MW: 573.679 | Formula: C33H39N3O6
  • H donors: 3 H acceptors: 4 LogP: 5 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCC[C@@H](C(=O)COC(=O)c1c(C)cccc1C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
  • InChi: 1S/C33H39N3O6/c1-23-12-11-13-24(2)30(23)32(39)41-22-29(37)27(18-9-10-19-34)35-31(38)28(20-25-14-5-3-6-15-25)36-33(40)42-21-26-16-7-4-8-17-26/h3-8,11-17,27-28H,9-10,18-22,34H2,1-2H3,(H,35,38)(H,36,40)/t27-,28-/m0/s1
  • InChiKey: SRXNAWHDCFMFNI-NSOVKSMOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,6-dimethylbenzoic acid [(3S)-7-amino-2-oxo-3-[[(2S)-1-oxo-2-[[oxo-(phenylmethoxy)methyl]amino]-3-phenylpropyl]amino]heptyl] ester
  • 2,6-dimethylbenzoic acid [(3S)-7-amino-3-[[(2S)-2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]amino]-2-keto-heptyl] ester
  • (S)-7-amino-3-((S)-2-(benzyloxycarbonylamino)-3-phenylpropanamido)-2-oxoheptyl 2,6-dimethylbenzoate
  • nchembio.2007.26-comp9

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 multilocularis glutamate (NMDA) receptor subunit 0.1439 0.6304 0.9826
Echinococcus granulosus glutamate NMDA receptor subunit 0.1439 0.6304 0.9826
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.1388 0.6024 0.9388
Schistosoma mansoni glutamate receptor NMDA 0.1439 0.6304 0.6304
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0945 0.3584 0.5585
Echinococcus multilocularis nmda type glutamate receptor 0.1316 0.5628 0.8771
Brugia malayi Glutamate receptor 2 precursor 0.1237 0.5194 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.0311 0.0093 0.0145
Loa Loa (eye worm) glutamate receptor 2 0.0794 0.2754 0.4419
Echinococcus granulosus Niemann Pick C1 protein 0.0311 0.0093 0.0145
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0945 0.3584 0.5585
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0737 0.244 0.3803
Schistosoma mansoni glutamate receptor kainate 0.0794 0.2754 0.2754
Schistosoma mansoni glutamate receptor kainate 0.0794 0.2754 0.2754
Brugia malayi Glutamate receptor 1 precursor 0.1237 0.5194 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.1459 0.6416 1
Echinococcus granulosus glutamate receptor 2 0.1388 0.6024 0.9388
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0945 0.3584 0.5585
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0945 0.3584 0.5585
Echinococcus granulosus nmda type glutamate receptor 0.1459 0.6416 1
Echinococcus multilocularis glutamate receptor 2 0.1237 0.5194 0.8095
Schistosoma mansoni glutamate receptor AMPA 0.0794 0.2754 0.2754
Schistosoma mansoni glutamate receptor kainate 0.0794 0.2754 0.2754
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.1388 0.6024 0.9388
Echinococcus multilocularis glutamate receptor 4 0.0443 0.0822 0.1281
Echinococcus granulosus glutamate receptor subunit protein glur 0.0737 0.244 0.3803
Loa Loa (eye worm) glutamate receptor 1 0.1237 0.5194 1
Schistosoma mansoni glutamate receptor AMPA 0.0794 0.2754 0.2754
Echinococcus granulosus glutamate receptor 4 0.0443 0.0822 0.1281
Echinococcus granulosus glutamate receptor 1 0.0443 0.0822 0.1281
Echinococcus multilocularis glutamate receptor 2 0.1388 0.6024 0.9388
Schistosoma mansoni ATP-binding cassette transporter 0.0794 0.2754 0.2754
Echinococcus granulosus glutamate receptor 2 0.1094 0.4406 0.6866
Echinococcus granulosus glutamate receptor NMDA 0.1165 0.4798 0.7478
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0945 0.3584 0.5585
Echinococcus granulosus nmda type glutamate receptor 0.1316 0.5628 0.8771
Echinococcus multilocularis glutamate receptor 2 0.1094 0.4406 0.6866
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0945 0.3584 0.5585
Echinococcus multilocularis glutamate receptor NMDA 0.1165 0.4798 0.7478

Activities

Activity type Activity value Assay description Source Reference
Ka (binding) = 0.38 10'5/s/M Irreversible inhibition of recombinant cathepsin-B (unknown origin) using Z-Arg-Arg-AMC as substrate ChEMBL. 23562595
Ka (binding) = 2.96 10'5/s/M Irreversible inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate ChEMBL. 23562595

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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