Detailed information for compound 1873115

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.579 | Formula: C28H33N3O4
  • H donors: 2 H acceptors: 4 LogP: 2.38 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)[C@@H]1[C@@H](CO)[C@H]2N([C@@H]1c1ccc(c(=O)n1C2)/C=C/c1ccccc1)C(=O)C1CCCC1
  • InChi: 1S/C28H33N3O4/c1-2-29-26(33)24-21(17-32)23-16-30-22(25(24)31(23)28(35)19-10-6-7-11-19)15-14-20(27(30)34)13-12-18-8-4-3-5-9-18/h3-5,8-9,12-15,19,21,23-25,32H,2,6-7,10-11,16-17H2,1H3,(H,29,33)/b13-12+/t21-,23-,24+,25+/m0/s1
  • InChiKey: WTBVKPJJFLIFKR-USMXWESSSA-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 endoplasmic reticulum aminopeptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Peptidase family M1 containing protein endoplasmic reticulum aminopeptidase 1 941 aa 846 aa 29.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Alanyl dipeptidyl peptidase 0.0176 0.0343 0.5
Loa Loa (eye worm) hypothetical protein 0.0296 0.0994 0.0994
Giardia lamblia Alanyl dipeptidyl peptidase 0.0176 0.0343 0.5
Loa Loa (eye worm) hypothetical protein 0.0569 0.2466 0.2466
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0176 0.0343 0.5
Loa Loa (eye worm) hypothetical protein 0.0176 0.0343 0.0343
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0348 0.127 0.127
Loa Loa (eye worm) prolyl oligopeptidase 0.1966 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0745 0.3413 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0176 0.0343 0.0343
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0865 0.4064 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0176 0.0343 0.0343
Echinococcus granulosus acylamino acid releasing enzyme 0.0176 0.0343 0.0343
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.1966 1 1
Mycobacterium tuberculosis Probable peptidase 0.0176 0.0343 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0176 0.0343 0.0343
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0176 0.0343 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.1966 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0176 0.0343 0.5
Loa Loa (eye worm) hypothetical protein 0.0176 0.0343 0.0343
Plasmodium falciparum peptidase, putative 0.0176 0.0343 0.5
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0348 0.127 0.127
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0865 0.4064 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0865 0.4064 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.1966 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0176 0.0343 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0176 0.0343 0.5
Plasmodium vivax hypothetical protein, conserved 0.0176 0.0343 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0176 0.0343 0.5
Brugia malayi hypothetical protein 0.0569 0.2466 0.2199
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0865 0.4064 0.4064
Echinococcus granulosus prolyl endopeptidase 0.0176 0.0343 0.0343
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0176 0.0343 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0865 0.4064 0.4064
Entamoeba histolytica hypothetical protein, conserved 0.0176 0.0343 0.5
Echinococcus multilocularis acylamino acid releasing enzyme 0.0176 0.0343 0.0343
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0865 0.4064 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0176 0.0343 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0176 0.0343 0.5
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0176 0.0343 0.0343
Echinococcus multilocularis prolyl endopeptidase 0.0176 0.0343 0.0343
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0176 0.0343 0.0343
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0176 0.0343 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.1966 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0865 0.4064 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0176 0.0343 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0865 0.4064 0.4064
Brugia malayi prolyl oligopeptidase family protein 0.0865 0.4064 0.3853
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0348 0.127 0.127

Activities

Activity type Activity value Assay description Source Reference
AbsAC200_uM (binding) 1.59 uM PubChem BioAssay. MLPCN ERAP2 Measured in Biochemical System Using Plate Reader - 7016-02_Inhibitor_Dose_CherryPick_Activity. (absACnn = the concentration at which the curve crosses threshold nn uM) (Class of assay: confirmatory) ChEMBL. No reference
AC50 (binding) 9.24 uM PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) ChEMBL. No reference

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.

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