Detailed information for compound 48244

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.414 | Formula: C17H26N4O2
  • H donors: 3 H acceptors: 2 LogP: 0.79 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCC[C@@H](C(=O)OC)NC([C@H](Cc1ccccc1)N)C#N
  • InChi: 1S/C17H26N4O2/c1-23-17(22)15(9-5-6-10-18)21-16(12-19)14(20)11-13-7-3-2-4-8-13/h2-4,7-8,14-16,21H,5-6,9-11,18,20H2,1H3/t14-,15-,16?/m0/s1
  • InChiKey: GQEZCZNIPDHDLS-KSCSMHSMSA-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
Homo sapiens alanyl (membrane) aminopeptidase Starlite/ChEMBL No 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
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
Onchocerca volvulus 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
Brugia malayi Peptidase family M1 containing 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
Schistosoma mansoni nuclear receptor 0.0041 0.0074 0.0074
Giardia lamblia Kinase, CMGC GSK 0.1904 1 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0111 0.0443 0.0443
Echinococcus granulosus tyrosine protein kinase Lyn 0.0129 0.0541 0.047
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Echinococcus granulosus aminopeptidase N 0.0143 0.0617 0.0547
Plasmodium vivax glycogen synthase kinase 3, putative 0.1904 1 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0111 0.0443 0.0372
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0157 0.069 0.069
Echinococcus multilocularis tyrosine protein kinase Fyn 0.01 0.0386 0.0386
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0111 0.0443 0.0443
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0157 0.069 0.069
Entamoeba histolytica aminopeptidase, putative 0.0042 0.0079 0.0068
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0157 0.069 0.0621
Echinococcus granulosus tyrosine protein kinase Fyn 0.0111 0.0443 0.0372
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.1904 1 1
Entamoeba histolytica protein kinase, putative 0.1904 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0157 0.069 0.0621
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0157 0.069 0.0621
Onchocerca volvulus 0.1904 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0116 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.0157 0.069 0.069
Echinococcus granulosus tyrosine kinase 0.01 0.0386 0.0314
Brugia malayi SRC-1 0.0111 0.0443 0.0372
Schistosoma mansoni nuclear receptor 0.0041 0.0074 0.0074
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0041 0.0074 0.0074
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0157 0.069 0.069
Trypanosoma cruzi Aminopeptidase M1, putative 0.0042 0.0079 0.0079
Entamoeba histolytica protein kinase, putative 0.0089 0.0327 0.0317
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0157 0.069 0.069
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0157 0.069 0.0621
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0041 0.0074 0.0074
Loa Loa (eye worm) nuclear receptor NHR-67 0.0041 0.0074 0.0074
Echinococcus granulosus protein kinase shaggy 0.1904 1 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0116 0.0472 0.0472
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0079 0.0005
Loa Loa (eye worm) hypothetical protein 0.0157 0.069 0.069
Loa Loa (eye worm) nuclear hormone receptor 0.0041 0.0074 0.0074
Brugia malayi ecdysteroid receptor 0.1485 0.7768 0.7752
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0041 0.0074 0.0074
Echinococcus granulosus tyrosine protein kinase Src42A 0.0097 0.037 0.0297
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0157 0.069 0.0621
Loa Loa (eye worm) CMGC/GSK protein kinase 0.1904 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0157 0.069 0.069
Schistosoma mansoni steroid hormone receptor ad4bp 0.0157 0.069 0.069
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0116 0.047 0.047
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0128 0.0538 0.0538
Loa Loa (eye worm) DR-78 0.0041 0.0074 0.0074
Echinococcus multilocularis tyrosine protein kinase Blk 0.01 0.0386 0.0386
Brugia malayi hypothetical protein 0.0116 0.047 0.0399
Loa Loa (eye worm) hypothetical protein 0.0101 0.0393 0.0393
Echinococcus multilocularis protein kinase shaggy 0.1904 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0157 0.069 0.0621
Loa Loa (eye worm) steroid hormone receptor 0.0157 0.069 0.069
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0041 0.0074 0.0065
Plasmodium falciparum glycogen synthase kinase 3 0.1904 1 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0042 0.0079 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0079 0.0005
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0111 0.0443 0.0443
Schistosoma mansoni nuclear hormone receptor 0.0157 0.069 0.069
Schistosoma mansoni tyrosine kinase 0.0111 0.0443 0.0443
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0157 0.069 0.069
Brugia malayi hypothetical protein 0.0116 0.047 0.0399
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0157 0.069 0.0621
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0157 0.069 0.069
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0111 0.0443 0.0443
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0079 0.0079
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0157 0.069 0.0621
Echinococcus multilocularis aminopeptidase N 0.0143 0.0617 0.0617
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0116 0.047 0.047
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0157 0.069 0.069
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0157 0.069 0.0621
Trypanosoma brucei protein kinase, putative 0.1904 1 1
Entamoeba histolytica protein kinase domain containing protein 0.1904 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0116 0.047 0.047
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0042 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Trichomonas vaginalis CMGC family protein kinase 0.1904 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Echinococcus multilocularis thyroid hormone receptor alpha 0.0157 0.069 0.069
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0111 0.0443 0.0443
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0111 0.0443 0.0443
Echinococcus granulosus glycogen synthase kinase 3 beta 0.1904 1 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.069 0.069
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0157 0.069 0.069
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0157 0.069 0.0621
Echinococcus multilocularis FTZ F1 alpha 0.0157 0.069 0.069
Brugia malayi protein-tyrosine kinase 0.01 0.0386 0.0314
Brugia malayi photoreceptor-specific nuclear receptor 0.0157 0.069 0.0621
Brugia malayi hypothetical protein 0.0042 0.0079 0.0005
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0042 0.0079 0.0079
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0041 0.0074 0.0074
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0079 0.0079
Echinococcus granulosus ecdysone induced protein 78C 0.0157 0.069 0.0621
Onchocerca volvulus 0.0143 0.0617 0.0609
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0041 0.0074 0.0065
Loa Loa (eye worm) TK protein kinase 0.01 0.0386 0.0386
Trichomonas vaginalis CMGC family protein kinase 0.1904 1 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0079 0.0005
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0157 0.069 0.0621
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0111 0.0443 0.0372
Brugia malayi Nuclear hormone receptor-like 1 0.0116 0.047 0.0399
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0157 0.069 0.069
Echinococcus multilocularis tyrosine protein kinase Srms 0.01 0.0386 0.0386
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0116 0.047 0.0399
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0157 0.069 0.069
Brugia malayi Peptidase family M1 containing protein 0.0143 0.0617 0.0547
Schistosoma mansoni zinc finger protein 0.0041 0.0074 0.0074
Echinococcus granulosus FTZ F1 alpha 0.0157 0.069 0.0621
Loa Loa (eye worm) SRC-1 0.0111 0.0443 0.0443
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0042 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0157 0.069 0.069
Schistosoma mansoni retinoic acid receptor RXR 0.0157 0.069 0.069
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.01 0.0386 0.0314
Onchocerca volvulus 0.0041 0.0074 0.0065
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0157 0.069 0.069
Schistosoma mansoni nuclear hormone receptor 0.0041 0.0074 0.0074
Brugia malayi nuclear hormone receptor 0.0157 0.069 0.0621
Brugia malayi Nuclear hormone receptor-like 1 0.0116 0.047 0.0399
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.1904 1 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.1904 1 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0111 0.0443 0.0443
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0157 0.069 0.0621
Trypanosoma cruzi aminopeptidase, putative 0.0042 0.0079 0.0079
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0097 0.037 0.037
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0041 0.0074 0.0074
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0157 0.069 0.069
Brugia malayi steroid hormone receptor 0.0157 0.069 0.0621
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.1904 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0157 0.069 0.069
Echinococcus granulosus tyrosine protein kinase Fyn 0.0111 0.0443 0.0372
Onchocerca volvulus Protein ultraspiracle homolog 0.0157 0.069 0.0682
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0157 0.069 0.0621
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0042 0.0079 0.0079
Echinococcus granulosus tyrosine protein kinase Src64B 0.0111 0.0443 0.0372
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0157 0.069 0.0682
Brugia malayi Steroid receptor seven-up type 2 0.0157 0.069 0.0621
Loa Loa (eye worm) hypothetical protein 0.0116 0.047 0.047
Onchocerca volvulus 0.0157 0.069 0.0682
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Giardia lamblia Kinase, CMGC GSK 0.1904 1 0.5
Onchocerca volvulus 0.0041 0.0074 0.0065
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0079 0.0005
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Loa Loa (eye worm) aminopeptidase N 0.0042 0.0079 0.0079
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.1904 1 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0157 0.069 0.069
Schistosoma mansoni RAR-like nuclear receptor 0.0157 0.069 0.069
Brugia malayi Peptidase family M1 containing protein 0.0042 0.0079 0.0005
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0157 0.069 0.0621
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0041 0.0074 0.0074
Schistosoma mansoni coup transcription factor 0.0157 0.069 0.069
Loa Loa (eye worm) hypothetical protein 0.1485 0.7768 0.7768
Schistosoma mansoni tyrosine kinase 0.0111 0.0443 0.0443
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0157 0.069 0.0621
Brugia malayi nuclear receptor NHR-88 0.0157 0.069 0.0621
Loa Loa (eye worm) hypothetical protein 0.0041 0.0074 0.0074
Loa Loa (eye worm) TK protein kinase 0.0089 0.0327 0.0327
Schistosoma mansoni thyroid hormone receptor 0.0157 0.069 0.069
Loa Loa (eye worm) hypothetical protein 0.0157 0.069 0.069
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0111 0.0443 0.0443
Brugia malayi nuclear receptor RXR 0.0116 0.047 0.0399
Onchocerca volvulus 0.0042 0.0079 0.007
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0157 0.069 0.0621
Echinococcus multilocularis nuclear receptor nhr 48 0.0041 0.0074 0.0074
Entamoeba histolytica protein kinase domain containing protein 0.1904 1 1
Echinococcus granulosus tyrosine protein kinase HCK 0.0089 0.0327 0.0255
Schistosoma mansoni nuclear hormone receptor 0.0041 0.0074 0.0074
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0157 0.069 0.0621
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0079 0.0079
Loa Loa (eye worm) hypothetical protein 0.0157 0.069 0.069
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0157 0.069 0.069
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0157 0.069 0.0621
Schistosoma mansoni thyroid hormone receptor 0.0157 0.069 0.069
Loa Loa (eye worm) hypothetical protein 0.0116 0.047 0.047
Echinococcus granulosus tyrosine protein kinase Fyn 0.0111 0.0443 0.0372
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0079 0.0079
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0157 0.069 0.0621
Brugia malayi Nuclear hormone receptor-like 1 0.0157 0.069 0.0621
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0157 0.069 0.0621
Loa Loa (eye worm) hypothetical protein 0.0157 0.069 0.069
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0111 0.0443 0.0372
Echinococcus multilocularis ecdysone induced protein 78C 0.0157 0.069 0.069
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0111 0.0443 0.0443
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0041 0.0074 0.0074
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0157 0.069 0.069
Loa Loa (eye worm) hypothetical protein 0.0116 0.047 0.047
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0157 0.069 0.069
Loa Loa (eye worm) hypothetical protein 0.0116 0.047 0.047
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0041 0.0074 0.0074
Onchocerca volvulus Bile acid receptor homolog 0.1485 0.7768 0.7766
Echinococcus granulosus tyrosine protein kinase Blk 0.01 0.0386 0.0314
Schistosoma mansoni nuclear receptor nhr-48 0.0041 0.0074 0.0074
Loa Loa (eye worm) hypothetical protein 0.0116 0.047 0.047
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0157 0.069 0.069
Echinococcus multilocularis tyrosine protein kinase HCK 0.0089 0.0327 0.0327
Loa Loa (eye worm) CMGC/GSK protein kinase 0.1904 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 uM Inhibition of Aminopeptidase M. ChEMBL. No reference
IC50 (binding) = 5 uM Inhibition of Aminopeptidase M. ChEMBL. No reference
IC50 (binding) = 44 uM Inhibition of Aminopeptidase B in murine L-cells by Aoyagi method. ChEMBL. No reference
IC50 (binding) = 44 uM Inhibition of Aminopeptidase B in murine L-cells by Aoyagi method. ChEMBL. No reference

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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