Detailed information for compound 255240

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.436 | Formula: C15H28N3O9PS
  • H donors: 7 H acceptors: 9 LogP: -4.53 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)[C@@H]([C@@H](CCP(=O)(O)O)N)S)C
  • InChi: 1S/C15H28N3O9PS/c1-3-7(2)11(13(21)17-9(15(23)24)6-10(19)20)18-14(22)12(29)8(16)4-5-28(25,26)27/h7-9,11-12,29H,3-6,16H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)(H,23,24)(H2,25,26,27)/t7-,8-,9+,11+,12-/m1/s1
  • InChiKey: XBHDLYFGHVKBTL-ZROIDTBISA-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 glutamyl aminopeptidase (aminopeptidase A) Starlite/ChEMBL References
Oryctolagus cuniculus Neprilysin Starlite/ChEMBL References
Rattus norvegicus Angiotensin-converting enzyme Starlite/ChEMBL References
Sus scrofa Aminopeptidase N Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma japonicum ko:K01415 endothelin-converting enzyme [EC3.4.24.71], putative Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Onchocerca volvulus Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Mycobacterium ulcerans zinc metalloprotease Get druggable targets OG5_127344 All targets in OG5_127344
Echinococcus multilocularis aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma mansoni family M13 unassigned peptidase (M13 family) Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma japonicum ko:K01256 membrane alanyl aminopeptidase [EC3.4.11.2], putative Get druggable targets OG5_127217 All targets in OG5_127217
Neospora caninum hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Echinococcus granulosus aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Toxoplasma gondii peptidase family M13 protein Get druggable targets OG5_127344 All targets in OG5_127344
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_127344 All targets in OG5_127344
Echinococcus granulosus endothelin converting enzyme 1 Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
Onchocerca volvulus Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Brugia malayi Peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Mycobacterium leprae probable zinc metalloprotease Get druggable targets OG5_127344 All targets in OG5_127344
Schistosoma japonicum IPR000718,Peptidase M13, neprilysin,domain-containing Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127344 All targets in OG5_127344
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127217 All targets in OG5_127217
Loa Loa (eye worm) peptidase family M13 containing protein Get druggable targets OG5_127344 All targets in OG5_127344
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Neprilysin   750 aa 713 aa 33.7 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 988 aa 28.5 %
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) Neprilysin   750 aa 773 aa 20.7 %
Schistosoma japonicum Endothelin-converting enzyme 2, putative Neprilysin   750 aa 787 aa 21.2 %
Onchocerca volvulus Neprilysin   750 aa 682 aa 31.4 %
Onchocerca volvulus Aminopeptidase N   963 aa 893 aa 32.0 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 29.2 %
Echinococcus granulosus puromycin sensitive aminopeptidase glutamyl aminopeptidase (aminopeptidase A) 957 aa 968 aa 27.9 %
Echinococcus granulosus puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 975 aa 29.1 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0084 0.0203 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0079 0.0127 0.0127
Schistosoma mansoni cell polarity protein 0.0079 0.0127 0.0631
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0114 0.0642 0.3182
Echinococcus multilocularis neurogenic locus notch protein 4 0.0079 0.0127 0.0328
Giardia lamblia High cysteine protein 0.0079 0.0127 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0084 0.0203 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Echinococcus granulosus protein jagged 1 0.0079 0.0127 0.0328
Onchocerca volvulus 0.0286 0.3182 1
Schistosoma mansoni hypothetical protein 0.0079 0.0127 0.0631
Echinococcus granulosus neurogenic locus notch protein 4 0.0079 0.0127 0.0328
Echinococcus multilocularis tumor protein p63 0.0334 0.3879 1
Brugia malayi hypothetical protein 0.0084 0.0203 0.0203
Toxoplasma gondii calcium binding egf domain-containing protein 0.0207 0.2018 1
Echinococcus granulosus protein jagged 2 0.0079 0.0127 0.0328
Loa Loa (eye worm) peptidase family M1 containing protein 0.0232 0.2377 0.2377
Schistosoma mansoni notch 0.0079 0.0127 0.0631
Brugia malayi Cadherin domain containing protein 0.0079 0.0127 0.0127
Echinococcus granulosus neurogenic locus notch protein 0.0079 0.0127 0.0328
Brugia malayi Cadherin domain containing protein 0.0079 0.0127 0.0127
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0203 0.0203
Echinococcus granulosus neurogenic locus notch protein 0.0079 0.0127 0.0328
Brugia malayi EGF-like domain containing protein 0.0079 0.0127 0.0127
Echinococcus granulosus Tolloid protein 1 0.0207 0.2018 0.5204
Brugia malayi notch-like transmembrane receptor 0.0079 0.0127 0.0127
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0122 0.0766 0.3795
Brugia malayi EGF-like domain containing protein 0.0079 0.0127 0.0127
Schistosoma mansoni hypothetical protein 0.0079 0.0127 0.0631
Loa Loa (eye worm) hypothetical protein 0.0084 0.0203 0.0203
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0207 0.2018 0.2018
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0207 0.2018 0.2018
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0084 0.0203 0.0525
Schistosoma mansoni notch 0.0079 0.0127 0.0631
Loa Loa (eye worm) notch protein 0.0079 0.0127 0.0127
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0084 0.0203 0.1008
Echinococcus multilocularis neurogenic locus notch protein 0.0079 0.0127 0.0328
Brugia malayi Fibulin-1 precursor 0.0207 0.2018 0.2018
Echinococcus granulosus fibropellin Ia 0.0079 0.0127 0.0328
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Echinococcus multilocularis laminin 0.0207 0.2018 0.5204
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0084 0.0203 0.0525
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0086 0.0233 0.0233
Echinococcus granulosus tumor protein p63 0.0334 0.3879 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Echinococcus multilocularis neural cadherin 0.0079 0.0127 0.0328
Trypanosoma cruzi Aminopeptidase M1, putative 0.0084 0.0203 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Echinococcus multilocularis fat cadherin tumor suppressor 0.0079 0.0127 0.0328
Brugia malayi EGF-like domain containing protein 0.0079 0.0127 0.0127
Loa Loa (eye worm) aminopeptidase N 0.0084 0.0203 0.0203
Schistosoma mansoni septate junction protein 0.0079 0.0127 0.0631
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0207 0.2018 0.2018
Brugia malayi Muscle positioning protein 4 0.0079 0.0127 0.0127
Echinococcus multilocularis fibropellin Ia 0.0079 0.0127 0.0328
Onchocerca volvulus 0.0084 0.0203 0.0249
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0084 0.0203 0.0525
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0084 0.0203 0.0525
Brugia malayi Delta serrate ligand family protein 0.0079 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Echinococcus multilocularis notch 0.0079 0.0127 0.0328
Loa Loa (eye worm) hypothetical protein 0.0114 0.0642 0.0642
Loa Loa (eye worm) hypothetical protein 0.0086 0.0233 0.0233
Brugia malayi EGF-like domain containing protein 0.0079 0.0127 0.0127
Echinococcus granulosus protein jagged 2 0.0079 0.0127 0.0328
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0114 0.0642 0.0642
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Echinococcus multilocularis aminopeptidase N 0.0286 0.3182 0.8204
Loa Loa (eye worm) hypothetical protein 0.0207 0.2018 0.2018
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.0919 0.0919
Loa Loa (eye worm) hypothetical protein 0.0114 0.0642 0.0642
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Echinococcus granulosus slit 2 protein 0.0079 0.0127 0.0328
Echinococcus multilocularis fibrillin 1 0.0207 0.2018 0.5204
Trypanosoma brucei Aminopeptidase M1, putative 0.0084 0.0203 0.5
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0114 0.0642 0.5
Echinococcus multilocularis Tolloid protein 1 0.0207 0.2018 0.5204
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Schistosoma mansoni notch 0.0079 0.0127 0.0631
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0207 0.2018 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Brugia malayi Calcium binding EGF domain containing protein 0.0079 0.0127 0.0127
Toxoplasma gondii calcium binding egf domain-containing protein 0.0207 0.2018 1
Brugia malayi Calcium binding EGF domain containing protein 0.0207 0.2018 0.2018
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Brugia malayi MH2 domain containing protein 0.0133 0.0919 0.0919
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0084 0.0203 0.0525
Mycobacterium ulcerans zinc metalloprotease 0.0114 0.0642 1
Brugia malayi Peptidase family M13 containing protein 0.0114 0.0642 0.0642
Schistosoma mansoni laminin gamma-3 chain 0.0079 0.0127 0.0631
Loa Loa (eye worm) peptidase family M13 containing protein 0.0084 0.0203 0.0203
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0079 0.0127 0.0631
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0207 0.2018 0.2018
Loa Loa (eye worm) hypothetical protein 0.0114 0.0642 0.0642
Schistosoma mansoni notch 0.0079 0.0127 0.0631
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 1 1
Echinococcus granulosus neural cadherin 0.0079 0.0127 0.0328
Loa Loa (eye worm) hypothetical protein 0.0084 0.0203 0.0203
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0084 0.0203 0.5
Entamoeba histolytica aminopeptidase, putative 0.0084 0.0203 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0084 0.0203 0.0525
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0084 0.0203 0.0525
Loa Loa (eye worm) hypothetical protein 0.0257 0.2745 0.2745
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.0919 0.0919
Loa Loa (eye worm) hypothetical protein 0.0084 0.0203 0.0203
Echinococcus multilocularis slit 2 protein 0.0079 0.0127 0.0328
Schistosoma mansoni hypothetical protein 0.0079 0.0127 0.0631
Schistosoma mansoni slit 0.0079 0.0127 0.0631
Loa Loa (eye worm) hypothetical protein 0.0207 0.2018 0.2018
Echinococcus multilocularis endothelin converting enzyme 1 0.0114 0.0642 0.1656
Loa Loa (eye worm) hypothetical protein 0.0207 0.2018 0.2018
Mycobacterium leprae probable zinc metalloprotease 0.0114 0.0642 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Brugia malayi EGF-like domain containing protein 0.0079 0.0127 0.0127
Echinococcus granulosus aminopeptidase N 0.0286 0.3182 0.8204
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0207 0.2018 0.2018
Brugia malayi Peptidase family M1 containing protein 0.0286 0.3182 0.3182
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Echinococcus granulosus neurogenic locus protein delta 0.0079 0.0127 0.0328
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0084 0.0203 0.0525
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0084 0.0203 0.0525
Echinococcus granulosus delta-like protein 1 0.0079 0.0127 0.0328
Brugia malayi Peptidase family M1 containing protein 0.0084 0.0203 0.0203
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0084 0.0203 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Echinococcus multilocularis protein jagged 1 0.0079 0.0127 0.0328
Loa Loa (eye worm) hypothetical protein 0.0086 0.0233 0.0233
Echinococcus granulosus endothelin converting enzyme 1 0.0114 0.0642 0.1656
Brugia malayi EGF-like domain containing protein 0.0079 0.0127 0.0127
Echinococcus multilocularis neurogenic locus notch protein 0.0079 0.0127 0.0328
Loa Loa (eye worm) hypothetical protein 0.0086 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0086 0.0233 0.0233
Echinococcus multilocularis protein jagged 1 0.0079 0.0127 0.0328
Schistosoma mansoni notch 0.0079 0.0127 0.0631
Loa Loa (eye worm) Notch2 0.0079 0.0127 0.0127
Schistosoma mansoni notch 0.0079 0.0127 0.0631
Brugia malayi GCC2 and GCC3 family protein 0.0079 0.0127 0.0127
Echinococcus granulosus protein jagged 1 0.0079 0.0127 0.0328
Onchocerca volvulus Arrow homolog 0.0207 0.2018 0.619
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0084 0.0203 0.0525
Schistosoma mansoni hypothetical protein 0.0079 0.0127 0.0631
Schistosoma mansoni hypothetical protein 0.0079 0.0127 0.0631
Loa Loa (eye worm) hypothetical protein 0.0202 0.194 0.194
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0084 0.0203 0.5
Schistosoma mansoni hypothetical protein 0.0079 0.0127 0.0631
Echinococcus granulosus notch 0.0079 0.0127 0.0328
Echinococcus multilocularis neurogenic locus protein delta 0.0079 0.0127 0.0328
Echinococcus multilocularis protein jagged 2 0.0079 0.0127 0.0328
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0084 0.0203 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0084 0.0203 0.5
Echinococcus granulosus laminin 0.0207 0.2018 0.5204
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0084 0.0203 0.0203
Loa Loa (eye worm) hypothetical protein 0.0079 0.0127 0.0127
Brugia malayi Calcium binding EGF domain containing protein 0.0079 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0086 0.0233 0.0233
Brugia malayi EGF-like domain containing protein 0.0079 0.0127 0.0127
Schistosoma mansoni egf-like domain protein 0.0207 0.2018 1
Loa Loa (eye worm) hypothetical protein 0.0207 0.2018 0.2018
Echinococcus multilocularis neurogenic locus protein delta 0.0079 0.0127 0.0328
Schistosoma mansoni hypothetical protein 0.0079 0.0127 0.0631
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0084 0.0203 0.5
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0079 0.0127 0.0127
Toxoplasma gondii peptidase family M13 protein 0.0114 0.0642 0.2723

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5.4 nM Binding affinity against NEP from rabbit kidney(neutral endopeptidase) ChEMBL. 10602705
Ki (binding) = 5.4 nM Binding affinity against NEP from rabbit kidney(neutral endopeptidase) ChEMBL. 10602705
Ki (binding) = 12 nM Binding affinity against recombinant Aminopeptidase A ChEMBL. 10602705
Ki (binding) = 12 nM Binding affinity against recombinant Aminopeptidase A ChEMBL. 10602705
Ki (binding) = 2200 nM Binding affinity against Angiotensin I converting enzyme from rat testis ChEMBL. 10602705
Ki (binding) = 2200 nM Binding affinity against Angiotensin I converting enzyme from rat testis ChEMBL. 10602705
Ki (binding) > 10000 nM Binding affinity against aminopeptidase N from pig kidney ChEMBL. 10602705
Ki (binding) > 10000 nM Binding affinity against aminopeptidase N from pig kidney ChEMBL. 10602705

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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