Detailed information for compound 1602382

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.447 | Formula: C19H27N5O7
  • H donors: 3 H acceptors: 6 LogP: -1.62 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)/C=C/C(=O)N(NC(=O)[C@@H]1CCCN1C(=O)C1(CC1)NC(=O)C)CC(=O)N
  • InChi: 1S/C19H27N5O7/c1-3-31-16(28)7-6-15(27)24(11-14(20)26)22-17(29)13-5-4-10-23(13)18(30)19(8-9-19)21-12(2)25/h6-7,13H,3-5,8-11H2,1-2H3,(H2,20,26)(H,21,25)(H,22,29)/b7-6+/t13-/m0/s1
  • InChiKey: RSAAOECPPSSDMH-YBJDMEARSA-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
Mus musculus legumain Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Legumain homolog Get druggable targets OG5_130263 All targets in OG5_130263
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase Get druggable targets OG5_130263 All targets in OG5_130263
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase Get druggable targets OG5_130263 All targets in OG5_130263
Brugia malayi Peptidase C13 family protein Get druggable targets OG5_130263 All targets in OG5_130263
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase Get druggable targets OG5_130263 All targets in OG5_130263
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase Get druggable targets OG5_130263 All targets in OG5_130263
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase Get druggable targets OG5_130263 All targets in OG5_130263
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase Get druggable targets OG5_130263 All targets in OG5_130263
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase Get druggable targets OG5_130263 All targets in OG5_130263
Schistosoma japonicum ko:K01369 legumain [EC3.4.22.34], putative Get druggable targets OG5_130263 All targets in OG5_130263
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) Get druggable targets OG5_130263 All targets in OG5_130263
Schistosoma mansoni hemoglobinase (C13 family) Get druggable targets OG5_130263 All targets in OG5_130263
Schistosoma mansoni hemoglobinase (C13 family) Get druggable targets OG5_130263 All targets in OG5_130263
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130263 All targets in OG5_130263
Loa Loa (eye worm) peptidase C13 family protein Get druggable targets OG5_130263 All targets in OG5_130263
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
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.1797 1 1
Schistosoma mansoni hemoglobinase (C13 family) 0.0183 0.003 0.003
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.1797 1 0.5
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.1797 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.1797 1 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0183 0.003 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0183 0.003 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1797 1 0.5
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.1797 1 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0183 0.003 0.5
Loa Loa (eye worm) hypothetical protein 0.1797 1 1
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0183 0.003 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0183 0.003 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0183 0.003 0.5
Echinococcus multilocularis lysosomal protective protein 0.1797 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.1797 1 0.5
Echinococcus granulosus lysosomal protective protein 0.1797 1 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.1797 1 1
Schistosoma mansoni family C13 non-peptidase homologue (C13 family) 0.0183 0.003 0.003
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1797 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.1797 1 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1797 1 0.5
Trichomonas vaginalis Clan CD, family C13, legumain-like cysteine peptidase 0.0183 0.003 0.5
Schistosoma mansoni hemoglobinase (C13 family) 0.0183 0.003 0.003

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.3 nM Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry ChEMBL. 22243962

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.

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