Detailed information for compound 1690261

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 285.363 | Formula: C12H19N3O3S
  • H donors: 4 H acceptors: 3 LogP: 1.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@@H](NC(=O)NCc1cccs1)CC(C)C
  • InChi: 1S/C12H19N3O3S/c1-8(2)6-10(11(16)15-18)14-12(17)13-7-9-4-3-5-19-9/h3-5,8,10,18H,6-7H2,1-2H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1
  • InChiKey: JTVZVYTVMGBYSV-JTQLQIEISA-N  

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 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
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 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

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 Aminopeptidase N   963 aa 975 aa 29.1 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 988 aa 28.5 %
Onchocerca volvulus Aminopeptidase N   963 aa 893 aa 32.0 %
Echinococcus multilocularis puromycin sensitive aminopeptidase Aminopeptidase N   963 aa 981 aa 29.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.0207 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0042 0.0516 0.0128
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0516 0.0925
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0516 0.1019
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0042 0.0516 0.0925
Brugia malayi Inositol-1 0.0039 0.0393 0.0397
Brugia malayi Peptidase family M1 containing protein 0.0042 0.0516 0.0541
Brugia malayi Peptidase family M1 containing protein 0.0143 0.5066 0.5853
Loa Loa (eye worm) inositol-1 0.0039 0.0393 0.0397
Brugia malayi hypothetical protein 0.0042 0.0516 0.0541
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0042 0.0516 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0222 0.8618 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0393 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.0393 0.734
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0516 0.0925
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0516 0.0925
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0393 0.0679
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0.0516 1
Trichomonas vaginalis set domain proteins, putative 0.0253 1 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0042 0.0516 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0042 0.0516 1
Brugia malayi Pre-SET motif family protein 0.0222 0.8618 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.4399 0.5074
Onchocerca volvulus 0.0143 0.5066 0.504
Echinococcus granulosus aminopeptidase N 0.0143 0.5066 1
Onchocerca volvulus 0.0042 0.0516 0.0466
Trypanosoma cruzi Aminopeptidase M1, putative 0.0042 0.0516 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.0393 0.734
Entamoeba histolytica aminopeptidase, putative 0.0042 0.0516 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0116 0.3836 0.4416
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0053 0.0104
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0042 0.0516 0.0128
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0516 0.1019
Loa Loa (eye worm) aminopeptidase N 0.0042 0.0516 0.0541
Mycobacterium ulcerans aminopeptidase N PepN 0.0042 0.0516 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0042 0.0516 1
Echinococcus multilocularis aminopeptidase N 0.0143 0.5066 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0516 0.1019
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0042 0.0516 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0207 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0042 0.0516 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0042 0.0516 0.1019
Trypanosoma cruzi aminopeptidase, putative 0.0042 0.0516 1
Plasmodium vivax SET domain protein, putative 0.0032 0.0053 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0516 0.0925
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0393 0.0776
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0042 0.0516 0.0925
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0393 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.3168 0.3637
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0042 0.0516 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.66 uM Inhibition of APN in porcine kidney microsome assessed as inhibition of L-Leu-p-nitroanilide substrate hydrolysis incubated for 5 mins before substrate addition by UV-Vis spectrophotometric analysis ChEMBL. 24900417

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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