Detailed information for compound 943001

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.36 | Formula: C18H23N2O4P
  • H donors: 3 H acceptors: 5 LogP: -1.44 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(CP(=O)(C(CCc1cccnc1)N)O)Cc1ccccc1
  • InChi: 1S/C18H23N2O4P/c19-17(9-8-15-7-4-10-20-12-15)25(23,24)13-16(18(21)22)11-14-5-2-1-3-6-14/h1-7,10,12,16-17H,8-9,11,13,19H2,(H,21,22)(H,23,24)
  • InChiKey: LWRKOPLMYMXZKW-UHFFFAOYSA-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
Sus scrofa Cytosol aminopeptidase Starlite/ChEMBL References
Homo sapiens alanyl (membrane) aminopeptidase Starlite/ChEMBL References
Sus scrofa Aminopeptidase N Starlite/ChEMBL References
Homo sapiens endoplasmic reticulum aminopeptidase 1 Starlite/ChEMBL References
Homo sapiens endoplasmic reticulum aminopeptidase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus granulosus leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
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 multilocularis leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Theileria parva leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Cryptosporidium parvum putative leucine aminopeptidase; of possible plant or bacterial origin Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium tuberculosis Probable aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium berghei M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania donovani cytosolic leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Babesia bovis leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium yoelii putative leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Neospora caninum Probable cytosol aminopeptidase, related Get druggable targets OG5_127293 All targets in OG5_127293
Onchocerca volvulus Get druggable targets OG5_127217 All targets in OG5_127217
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium falciparum M17 leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Chlamydia trachomatis cytosol aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium ulcerans leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Toxoplasma gondii leucyl aminopeptidase LAP Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania braziliensis cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Schistosoma japonicum ko:K01256 membrane alanyl aminopeptidase [EC3.4.11.2], putative Get druggable targets OG5_127217 All targets in OG5_127217
Mycobacterium leprae Probable cytosol aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus granulosus aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Plasmodium knowlesi M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Loa Loa (eye worm) peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Trypanosoma brucei gambiense cytosolic leucyl aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium vivax M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania mexicana cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania infantum cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma congolense metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Dictyostelium discoideum PA14 domain-containing protein Cytosol aminopeptidase   36 aa 31 aa 35.5 %
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Cytosol aminopeptidase   36 aa 32 aa 37.5 %
Toxoplasma gondii hypothetical protein Cytosol aminopeptidase   36 aa 29 aa 34.5 %
Trypanosoma brucei haloacid dehalogenase-like hydrolase, putative Cytosol aminopeptidase   36 aa 35 aa 31.4 %
Brugia malayi Hsp20/alpha crystallin family protein Cytosol aminopeptidase   36 aa 30 aa 40.0 %
Plasmodium falciparum rifin Cytosol aminopeptidase   36 aa 29 aa 24.1 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 28.8 %
Onchocerca volvulus Aminopeptidase N   963 aa 893 aa 32.0 %
Echinococcus granulosus puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 975 aa 29.1 %
Trichomonas vaginalis conserved hypothetical protein Cytosol aminopeptidase   36 aa 33 aa 33.3 %
Brugia malayi Peptidase family M1 containing protein endoplasmic reticulum aminopeptidase 1 941 aa 846 aa 29.3 %
Brugia malayi Peptidase family M1 containing protein endoplasmic reticulum aminopeptidase 2 960 aa 877 aa 31.0 %
Dictyostelium discoideum PA14 domain-containing protein Cytosol aminopeptidase   36 aa 31 aa 35.5 %
Echinococcus granulosus puromycin sensitive aminopeptidase alanyl (membrane) aminopeptidase 967 aa 976 aa 28.8 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 29.2 %
Plasmodium vivax proteasome subunit beta type-6, putative Cytosol aminopeptidase   36 aa 34 aa 41.2 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 988 aa 28.5 %
Brugia malayi Hsp20/alpha crystallin family protein Cytosol aminopeptidase   36 aa 30 aa 40.0 %
Trypanosoma brucei gambiense haloacid dehalogenase-like hydrolase, putative Cytosol aminopeptidase   36 aa 35 aa 31.4 %
Wolbachia endosymbiont of Brugia malayi 30S ribosomal protein S20 Cytosol aminopeptidase   36 aa 31 aa 45.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0202 0.1657 0.2345
Echinococcus multilocularis aminopeptidase N 0.0371 1 1
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0204 0.1759 1
Loa Loa (eye worm) hypothetical protein 0.0311 0.7067 1
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0204 0.1759 1
Echinococcus multilocularis leucine aminopeptidase protein 0.0204 0.1759 0.1759
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0204 0.1759 1
Mycobacterium ulcerans leucyl aminopeptidase 0.0204 0.1759 1
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0204 0.1759 1
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0204 0.1759 0.5
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0204 0.1759 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0261 0.459 0.6496
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0204 0.1759 0.5
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0204 0.1759 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0169 0 0.5
Echinococcus granulosus leucine aminopeptidase protein 0.0204 0.1759 0.1759
Chlamydia trachomatis cytosol aminopeptidase 0.0204 0.1759 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0169 0 0.5
Toxoplasma gondii leucyl aminopeptidase LAP 0.0204 0.1759 0.5
Plasmodium falciparum M17 leucyl aminopeptidase 0.0204 0.1759 0.5
Onchocerca volvulus 0.0371 1 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0169 0 0.5
Echinococcus granulosus aminopeptidase N 0.0371 1 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0169 0 0.5
Entamoeba histolytica aminopeptidase, putative 0.0169 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.1 nM Inhibition of human recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation ChEMBL. 25192493
Ki (binding) = 19 nM Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation ChEMBL. 25192493
Ki (binding) = 50 nM Inhibition of pig recombinant leucine aminopeptidase after 30 to 60 mins by morrison's equation ChEMBL. 25192493
Ki (binding) = 0.205 uM Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method ChEMBL. 27390066
Ki (binding) = 12.3 uM Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method ChEMBL. 27390066

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

2 literature references were collected for this gene.

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