Detailed information for compound 256173

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.432 | Formula: C11H22N2O6S2
  • H donors: 4 H acceptors: 6 LogP: -2.7 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]([C@@H](CCS(=O)(=O)O)N)S)C
  • InChi: 1S/C11H22N2O6S2/c1-3-6(2)8(11(15)16)13-10(14)9(20)7(12)4-5-21(17,18)19/h6-9,20H,3-5,12H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19)/t6-,7-,8+,9-/m1/s1
  • InChiKey: ACEXQJLMDZQOBL-LURQLKTLSA-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
Homo sapiens glutamyl aminopeptidase (aminopeptidase A) 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
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
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
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 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 %
Onchocerca volvulus Aminopeptidase N   963 aa 893 aa 32.0 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 29.2 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 988 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glycogen phosphorylase 0.0107 0.1073 0.1981
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0084 0.0519 0.0958
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0084 0.0519 0.0958
Trypanosoma cruzi aminopeptidase, putative 0.0084 0.0519 0.5
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0084 0.0519 0.5
Giardia lamblia Glycogen phosphorylase 0.0107 0.1073 0.5
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0084 0.0519 0.4834
Echinococcus multilocularis glycogen phosphorylase 0.0107 0.1073 0.1981
Loa Loa (eye worm) glycogen phosphorylase 0.0107 0.1073 0.1073
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0084 0.0519 0.0958
Brugia malayi carbohydrate phosphorylase 0.0107 0.1073 0.1073
Loa Loa (eye worm) hypothetical protein 0.0257 0.47 0.47
Trichomonas vaginalis glycogen phosphorylase, putative 0.0107 0.1073 1
Schistosoma mansoni glycogen phosphorylase 0.0107 0.1073 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0084 0.0519 0.0958
Entamoeba histolytica glycogen phosphorylase, putative 0.0107 0.1073 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0084 0.0519 0.0958
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0084 0.0519 0.5
Loa Loa (eye worm) peptidase family M1 containing protein 0.0232 0.4093 0.4093
Loa Loa (eye worm) hypothetical protein 0.0475 1 1
Echinococcus granulosus aminopeptidase N 0.0286 0.5418 1
Brugia malayi Peptidase family M1 containing protein 0.0286 0.5418 0.5418
Entamoeba histolytica glycogen phosphorylase, putative 0.0107 0.1073 1
Mycobacterium ulcerans aminopeptidase N PepN 0.0084 0.0519 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.0107 0.1073 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.3375 0.3375
Chlamydia trachomatis glycogen phosphorylase 0.0107 0.1073 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0084 0.0519 0.0958
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0084 0.0519 0.0958
Loa Loa (eye worm) aminopeptidase N 0.0084 0.0519 0.0519
Echinococcus multilocularis aminopeptidase N 0.0286 0.5418 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0084 0.0519 0.0958
Onchocerca volvulus Glycogen phosphorylase homolog 0.0107 0.1073 0.1132
Brugia malayi hypothetical protein 0.0084 0.0519 0.0519
Schistosoma mansoni glycogen phosphorylase 0.0107 0.1073 1
Brugia malayi Peptidase family M1 containing protein 0.0084 0.0519 0.0519
Echinococcus multilocularis Glycosyl transferase, family 35 0.0107 0.1073 0.1981
Trypanosoma brucei Aminopeptidase M1, putative 0.0084 0.0519 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0084 0.0519 0.5
Brugia malayi sulfakinin receptor protein 0.0475 1 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0084 0.0519 0.5
Onchocerca volvulus 0.0286 0.5418 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0084 0.0519 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0084 0.0519 0.0958
Echinococcus granulosus glycogen phosphorylase 0.0107 0.1073 0.1981
Echinococcus granulosus Glycosyl transferase family 35 0.0107 0.1073 0.1981
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0084 0.0519 0.0958
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0084 0.0519 0.4834
Trypanosoma brucei Aminopeptidase M1, putative 0.0084 0.0519 0.5
Echinococcus granulosus glycogen phosphorylase 0.0107 0.1073 0.1981

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 40 nM Binding affinity against recombinant Aminopeptidase A ChEMBL. 10602705
Ki (binding) = 40 nM Binding affinity against recombinant Aminopeptidase A 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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