Detailed information for compound 1598567

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 351.787 | Formula: C12H22ClN5O5
  • H donors: 5 H acceptors: 5 LogP: -2.5 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCC[C@@H](C(=O)N[C@H]1CC(=O)N(C1=O)CC(=O)NO)N.Cl
  • InChi: 1S/C12H21N5O5.ClH/c13-4-2-1-3-7(14)11(20)15-8-5-10(19)17(12(8)21)6-9(18)16-22;/h7-8,22H,1-6,13-14H2,(H,15,20)(H,16,18);1H/t7-,8-;/m0./s1
  • InChiKey: WQLLWKPZRQBINN-WSZWBAFRSA-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 Aminopeptidase N Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis aminopeptidase N Get druggable targets OG5_127217 All targets in OG5_127217
Brugia malayi 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
Onchocerca volvulus 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
Loa Loa (eye worm) peptidase family M1 containing protein Get druggable targets OG5_127217 All targets in OG5_127217
Echinococcus granulosus aminopeptidase N 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 28.8 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 988 aa 28.5 %
Echinococcus granulosus puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 975 aa 29.1 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 29.2 %
Onchocerca volvulus Aminopeptidase N   963 aa 893 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0022 0.0265 0.0577
Onchocerca volvulus 0.0023 0.0296 0.049
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0042 0.098 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0294 1 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0042 0.098 0.2124
Loa Loa (eye worm) peptidase family M1 containing protein 0.0116 0.3623 0.6919
Brugia malayi hypothetical protein 0.0042 0.098 0.1872
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0042 0.098 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0.098 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.098 0.2129
Echinococcus granulosus histone lysine methyltransferase setb 0.0023 0.0296 0.0643
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.098 0.2129
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0161 0.5236 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0294 1 1
Echinococcus granulosus aminopeptidase N 0.0143 0.4603 1
Trypanosoma cruzi aminopeptidase, putative 0.0042 0.098 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0027 0.0449 0.0975
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 1 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0023 0.0296 0.0643
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 1 1
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0015 0 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0.098 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0027 0.0449 0.4578
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0015 0 0.5
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0042 0.098 1
Onchocerca volvulus 0.0143 0.4603 0.763
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0042 0.098 0.098
Loa Loa (eye worm) hypothetical protein 0.0101 0.3092 0.5905
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 1 1
Brugia malayi Peptidase family M1 containing protein 0.0042 0.098 0.1872
Treponema pallidum fructose-bisphosphate aldolase 0.0294 1 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.098 0.2129
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0143 0.4613 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0143 0.4613 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.098 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.098 0.2129
Brugia malayi Pre-SET motif family protein 0.0023 0.0296 0.0565
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0042 0.098 0.2129
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 1 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.098 0.2129
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0027 0.0449 0.4578
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0023 0.0296 0.3019
Brugia malayi Peptidase family M1 containing protein 0.0143 0.4603 0.8791
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0042 0.098 0.098
Echinococcus multilocularis aminopeptidase N 0.0143 0.4603 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0042 0.098 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0023 0.0296 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 1 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.4072 0.7776
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0023 0.0296 0.0643
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.098 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.098 0.2129
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0143 0.4613 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0023 0.0296 0.3019
Onchocerca volvulus 0.0183 0.6033 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0023 0.0296 0.3019
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0023 0.0296 0.3019
Loa Loa (eye worm) hypothetical protein 0.0027 0.0449 0.0857
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.098 0.2129
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0294 1 1
Trichomonas vaginalis set domain proteins, putative 0.0183 0.6033 0.6033
Plasmodium vivax SET domain protein, putative 0.0023 0.0296 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0042 0.098 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0042 0.098 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0296 0.0565
Brugia malayi Pre-SET motif family protein 0.0161 0.5236 1
Onchocerca volvulus 0.0042 0.098 0.1624
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0042 0.098 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0449 0.0857
Loa Loa (eye worm) aminopeptidase N 0.0042 0.098 0.1872

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1 uM Inhibition of porcine kidney microsomal aminopeptidase N using L-Leu-p-nitroanilide as substrate pre-incubated for 30 mins prior substrate addition by UV-VIS spectrophotometry ChEMBL. 22206607

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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