Detailed information for compound 308933

Basic information

Technical information
  • TDR Targets ID: 308933
  • Name: benzyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-me thyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1 -carboxylate
  • MW: 405.488 | Formula: C21H31N3O5
  • H donors: 2 H acceptors: 3 LogP: 2.04 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(C(=O)NCC(=O)N)OCC1CCCN1C(=O)OCc1ccccc1)C
  • InChi: 1S/C21H31N3O5/c1-15(2)11-18(20(26)23-12-19(22)25)28-14-17-9-6-10-24(17)21(27)29-13-16-7-4-3-5-8-16/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H2,22,25)(H,23,26)
  • InChiKey: DCNBWJUNDKDUSH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl 2-[[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butoxy]methyl]pyrrolidine-1-carboxylate
  • 2-[[1-[[(2-amino-2-oxoethyl)amino]-oxomethyl]-3-methylbutoxy]methyl]-1-pyrrolidinecarboxylic acid benzyl ester
  • phenylmethyl 2-[[1-[(2-azanyl-2-oxo-ethyl)amino]-4-methyl-1-oxo-pentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
  • 2-[[1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butoxy]methyl]pyrrolidine-1-carboxylic acid benzyl ester
  • phenylmethyl 2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
  • phenylmethyl 2-[[1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butoxy]methyl]pyrrolidine-1-carboxylate
  • 2-[[1-[[(2-amino-2-oxoethyl)amino]-oxomethyl]-3-methylbutoxy]methyl]-1-pyrrolidinecarboxylic acid phenylmethyl ester
  • phenylmethyl 2-[[1-[(2-amino-2-oxo-ethyl)amino]-4-methyl-1-oxo-pentan-2-yl]oxymethyl]pyrrolidine-1-carboxylate

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
Loa Loa (eye worm) hypothetical protein 0.0012 0.029 0.1145
Echinococcus multilocularis hyperpolarization activated cyclic 0.0008 0.0081 0.0081
Leishmania major hypothetical protein, conserved 0.0077 0.3837 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.029 0.029
Trypanosoma cruzi membrane transporter protein, putative 0.0077 0.3837 1
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0008 0.0081 0.0081
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0008 0.0081 0.0081
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0008 0.0081 0.0463
Echinococcus granulosus hyperpolarization activated cyclic 0.0008 0.0081 0.0081
Schistosoma mansoni voltage-gated potassium channel 0.0008 0.0081 0.0081
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0008 0.0081 0.0081
Echinococcus multilocularis Multi antimicrobial extrusion protein MatE 0.007 0.3469 0.3469
Echinococcus multilocularis hyperpolarization activated cyclic 0.0008 0.0081 0.0081
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.029 0.1145
Schistosoma mansoni hypothetical protein 0.019 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.2114 0.2114
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0008 0.0081 0.0081
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0008 0.0081 0.0081
Trypanosoma brucei membrane transporter protein, putative 0.0077 0.3837 1
Mycobacterium ulcerans DNA-damage-inducible protein F DinF 0.0007 0 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.1905 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.029 0.029
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.1905 0.1905
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.1755 1
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.3837 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.029 0.029
Leishmania major hypothetical protein, conserved 0.0077 0.3837 1
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.029 0.029
Trypanosoma brucei membrane transporter protein, putative 0.0077 0.3837 1
Schistosoma mansoni multidrug resistance protein 0.0077 0.3837 0.3837
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0008 0.0081 0.0081
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0081 0.0081
Echinococcus granulosus multidrug and toxin extrusion protein 2 0.0077 0.3837 0.3837
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.029 0.029
Echinococcus multilocularis multidrug and toxin extrusion protein 2 0.0077 0.3837 0.3837
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0081 0.0081
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.1905 1
Giardia lamblia Na+ driven multidrug efflux pump 0.0007 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.1755 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0008 0.0081 0.0081
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0008 0.0081 0.0463
Giardia lamblia Na+ driven multidrug efflux pump 0.0007 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.3837 1
Trypanosoma brucei membrane transporter protein, putative 0.0077 0.3837 1
Plasmodium falciparum multidrug efflux pump, putative 0.0007 0 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0008 0.0081 0.0081
Giardia lamblia Na+ driven multidrug efflux pump 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.019 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0081 0.0081
Echinococcus multilocularis geminin 0.019 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.1905 0.1905
Treponema pallidum hypothetical protein 0.0007 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.3837 1
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.3837 1
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.2114 0.2114
Echinococcus granulosus voltage gated potassium channel 0.0012 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.0036 0.1605 0.8354
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.3837 1
Trypanosoma brucei MATE efflux family protein, putative 0.0077 0.3837 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0008 0.0081 0.0081
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0008 0.0081 0.0081

Activities

Activity type Activity value Assay description Source Reference
Reversal (functional) = 0 % Ability (% reversal in rats) to reverse electroconvulsive shock-induced amnesia in rodents at a dose of 0.10 (mg/kg) (following intramuscular dosing) ChEMBL. 3712386
Reversal (functional) = 0 % Ability(%reversal in rats) to reverse electroconvulsive shock-induced amnesia in rodents at a dose of 0.010 (mg/kg) administered intramuscularly (im) ChEMBL. 3712386
Reversal (functional) = 33 % Ability (% reversal in rats) to reverse electroconvulsive shock-induced amnesia in rodents at a dose of 0.0010 (mg/kg) (following i.m. administration) ChEMBL. 3712386

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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