Detailed information for compound 1526291

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 522.593 | Formula: C28H34N4O6
  • H donors: 6 H acceptors: 6 LogP: -0.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)Cc1ccccc1CNC(=O)[C@@H]1CC/C=C/CC[C@@H](C(=O)N[C@H](C(=O)N1)Cc1ccc(cc1)O)N
  • InChi: 1S/C28H34N4O6/c29-22-9-3-1-2-4-10-23(27(37)30-17-20-8-6-5-7-19(20)16-25(34)35)31-28(38)24(32-26(22)36)15-18-11-13-21(33)14-12-18/h1-2,5-8,11-14,22-24,33H,3-4,9-10,15-17,29H2,(H,30,37)(H,31,38)(H,32,36)(H,34,35)/b2-1+/t22-,23-,24-/m0/s1
  • InChiKey: ARSJSSGKWOEZPH-OXHFDGFTSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens alanyl (membrane) aminopeptidase Starlite/ChEMBL References
Homo sapiens leucyl/cystinyl aminopeptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Echinococcus multilocularis aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Echinococcus granulosus aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Schistosoma japonicum ko:K01256 membrane alanyl aminopeptidase [EC3.4.11.2], putative Get druggable targets OG5_127217 All targets in OG5_127217
Onchocerca volvulus Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus puromycin sensitive aminopeptidase alanyl (membrane) aminopeptidase 967 aa 976 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0185 1 0.5
Echinococcus granulosus aminopeptidase N 0.0185 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0156 0.6484 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0131 0.3516 0.5422
Echinococcus multilocularis aminopeptidase N 0.0185 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 50 nM Inhibition of catalytic activity of recombinant human IRAP transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis ChEMBL. 21476495
Ki (binding) = 1074 nM Inhibition of catalytic activity of recombinant human AP-N transfected in human HEK-293 cells assessed as cleavage of substrate L-leucine-p-nitroanilide to L-leucine and p-nitroaniline measured every 5 mins for 10 to 50 mins by spectrophotometric analysis ChEMBL. 21476495

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.