Detailed information for compound 103541

Basic information

Technical information
  • TDR Targets ID: 103541
  • Name: ethyl 3-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]p henyl]-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]d ecane-8-carbonyl]amino]propanoate
  • MW: 446.5 | Formula: C21H30N6O5
  • H donors: 3 H acceptors: 4 LogP: -0.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CCNC(=O)N1CCC2(CC1)CN(C(=O)N2C)c1ccc(cc1)C(=N)NO
  • InChi: 1S/C21H30N6O5/c1-3-32-17(28)8-11-23-19(29)26-12-9-21(10-13-26)14-27(20(30)25(21)2)16-6-4-15(5-7-16)18(22)24-31/h4-7,31H,3,8-14H2,1-2H3,(H2,22,24)(H,23,29)
  • InChiKey: ZZLFPQWJTAPLRW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[[3-[4-[(Z)-amino(hydroxyimino)methyl]phenyl]-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-oxomethyl]amino]propanoic acid ethyl ester
  • ethyl 3-[[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]carbonylamino]propanoate
  • 3-[[3-[4-[(Z)-aminocarbohydroximoyl]phenyl]-2-keto-1-methyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propionic acid ethyl ester
  • ethyl 3-[[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-2-oxo1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoate
  • ethyl 3-[[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propanoate
  • 3-[[[3-[4-[(Z)-amino-hydroxyiminomethyl]phenyl]-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]-oxomethyl]amino]propanoic acid ethyl ester
  • 3-[[3-[4-(aminocarbohydroximoyl)phenyl]-2-keto-1-methyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl]amino]propionic acid ethyl ester
  • ethyl 3-[[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-1-methyl-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]carbonylamino]propanoate

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei oligopeptidase b 0.0105 0.1215 0.3118
Loa Loa (eye worm) prolyl oligopeptidase 0.0028 0.0318 0.0318
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Schistosoma mansoni tsg101-related 0.0586 0.6801 0.8168
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0028 0.0318 0.0318
Onchocerca volvulus Prolyl endopeptidase homolog 0.0264 0.3061 1
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Echinococcus granulosus kelch ECH associated protein 1 like 0.0095 0.1104 0.1104
Brugia malayi prolyl oligopeptidase family protein 0.0028 0.0318 0.0318
Trypanosoma cruzi prolyl endopeptidase 0.0264 0.3061 0.9533
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Trypanosoma brucei prolyl endopeptidase 0.0264 0.3061 0.9533
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0105 0.1215 0.3118
Brugia malayi prolyl oligopeptidase family protein 0.0028 0.0318 0.0318
Brugia malayi prolyl oligopeptidase family protein 0.0264 0.3061 0.3061
Echinococcus multilocularis prolyl endopeptidase 0.0264 0.3061 0.3061
Entamoeba histolytica hypothetical protein 0.0144 0.167 0.2085
Echinococcus multilocularis kelch ECH associated protein 1 0.0095 0.1104 0.1104
Trypanosoma cruzi oligopeptidase b 0.0105 0.1215 0.3118
Entamoeba histolytica tumor susceptibility gene 101 protein, putative 0.0586 0.6801 1
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Trypanosoma cruzi oligopeptidase b 0.0105 0.1215 0.3118
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0105 0.1215 0.5
Leishmania major hypothetical protein, conserved 0.0275 0.3196 1
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0318 0.5
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Trypanosoma cruzi Vps23 core domain containing protein, putative 0.0275 0.3196 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0028 0.0318 0.0318
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0028 0.0318 0.0318
Echinococcus multilocularis Kelch repeat type 1 0.0096 0.1107 0.1107
Echinococcus granulosus kelch ECH associated protein 1 like 0.0095 0.1104 0.1104
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0105 0.1215 0.5
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0105 0.1215 0.3118
Echinococcus granulosus acylamino acid releasing enzyme 0.0028 0.0318 0.0318
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Loa Loa (eye worm) hypothetical protein 0.0028 0.0318 0.0318
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0105 0.1215 0.3118
Trypanosoma brucei Vps23 core domain containing protein, putative 0.0275 0.3196 1
Echinococcus multilocularis kelch ECH associated protein 1 0.0095 0.1104 0.1104
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.167 0.297
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0028 0.0318 0.0382
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0264 0.3061 0.9533
Schistosoma mansoni tsg101-related 0.0717 0.8327 1
Entamoeba histolytica hypothetical protein 0.0144 0.167 0.2085
Brugia malayi prolyl oligopeptidase family protein 0.0028 0.0318 0.0318
Echinococcus multilocularis tumor susceptibility gene 101 protein 0.0861 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0028 0.0318 0.0318
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0028 0.0318 0.0382
Plasmodium falciparum peptidase, putative 0.0028 0.0318 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0144 0.167 0.4698
Loa Loa (eye worm) hypothetical protein 0.0028 0.0318 0.0318
Echinococcus multilocularis acylamino acid releasing enzyme 0.0028 0.0318 0.0318
Schistosoma mansoni tsg101-related 0.0717 0.8327 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0028 0.0318 0.5
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0105 0.1215 0.3118
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0264 0.3061 0.3676
Entamoeba histolytica hypothetical protein 0.0144 0.167 0.2085
Trichomonas vaginalis hypothetical protein 0.0419 0.4869 1
Loa Loa (eye worm) hypothetical protein 0.0861 1 1
Echinococcus granulosus tumor susceptibility gene 101 protein 0.0861 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0028 0.0318 0.0382
Trypanosoma brucei UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0028 0.0318 0.0382
Trypanosoma brucei prolyl oligopeptidase, putative 0.0105 0.1215 0.3118
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Toxoplasma gondii prolyl endopeptidase 0.0264 0.3061 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0264 0.3061 0.3676
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Schistosoma mansoni hypothetical protein 0.0096 0.1107 0.1329
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0236 0.274 1
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0144 0.167 0.4698
Trichomonas vaginalis conserved hypothetical protein 0.0144 0.167 0.297
Echinococcus granulosus prolyl endopeptidase 0.0264 0.3061 0.3061
Trypanosoma cruzi hypothetical protein, conserved 0.0144 0.167 0.4698
Loa Loa (eye worm) hypothetical protein 0.0264 0.3061 0.3061
Leishmania major oligopeptidase b 0.0105 0.1215 0.3118
Entamoeba histolytica hypothetical protein 0.0144 0.167 0.2085
Echinococcus granulosus kelch ECH associated protein 1 0.0095 0.1104 0.1104
Echinococcus granulosus Dipeptidyl peptidase 9 0.0028 0.0318 0.0318
Giardia lamblia Alanyl dipeptidyl peptidase 0.0028 0.0318 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0028 0.0318 0.0318

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 24 ng hr ml-1 Area under curve was determined after oral administration in rats ChEMBL. 15056002
clogP = 0.53 Calculated partition coefficient (clogP) ChEMBL. 15056002
F (ADMET) = 2.6 % Bioavailability in rat ChEMBL. 15056002

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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