Detailed information for compound 281828

Basic information

Technical information
  • TDR Targets ID: 281828
  • Name: tert-butyl N-[2-[methyl(4-pyrrolidin-1-ylbut- 2-ynyl)amino]-2-oxoethyl]carbamate
  • MW: 309.404 | Formula: C16H27N3O3
  • H donors: 1 H acceptors: 2 LogP: 1.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)CNC(=O)OC(C)(C)C)CC#CCN1CCCC1
  • InChi: 1S/C16H27N3O3/c1-16(2,3)22-15(21)17-13-14(20)18(4)9-5-6-10-19-11-7-8-12-19/h7-13H2,1-4H3,(H,17,21)
  • InChiKey: PSPUSBLFHQVMDA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • tert-butyl N-[2-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-2-oxo-ethyl]carbamate
  • N-[2-[methyl-[4-(1-pyrrolidinyl)but-2-ynyl]amino]-2-oxoethyl]carbamic acid tert-butyl ester
  • N-[2-keto-2-[methyl(4-pyrrolidinobut-2-ynyl)amino]ethyl]carbamic acid tert-butyl ester
  • tert-butyl N-[2-(methyl-(4-pyrrolidin-1-ylbut-2-ynyl)amino)-2-oxoethyl]carbamate
  • tert-butyl N-[2-(methyl-(4-pyrrolidin-1-ylbut-2-ynyl)amino)-2-oxo-ethyl]carbamate
  • N-[2-(methyl-(4-1-pyrrolidinylbut-2-ynyl)amino)-2-oxoethyl]carbamic acid tert-butyl ester
  • N-[2-keto-2-(methyl-(4-pyrrolidin-1-ylbut-2-ynyl)amino)ethyl]carbamic acid tert-butyl ester
  • Aminoacetamide, N-methyl-N-[4-(1-pyrrolidinyl)-2-butynyl]-N'-BOC-
  • Aminoacetamide, N-methyl-N-[4-(1-pyrrolidinyl)-2-butynyl]-N'-t-butyloxycarbonyl-

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 cruzi metallo- peptidase, Clan MG, Family M24 0.1077 1 0.5
Chlamydia trachomatis methionine aminopeptidase 0.091 0 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1077 1 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.091 0 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.091 0 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.1077 1 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.091 0 0.5
Loa Loa (eye worm) methionine aminopeptidase type I 0.1077 1 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.091 0 0.5
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.1077 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.091 0 0.5
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.1077 1 0.5
Plasmodium vivax methionine aminopeptidase 1b, putative 0.1077 1 1
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.1077 1 0.5
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1077 1 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.1077 1 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.091 0 0.5
Trypanosoma brucei methionine aminopeptidase, putative 0.1077 1 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.091 0 0.5
Toxoplasma gondii methionine aminopeptidase 0.1077 1 1
Treponema pallidum methionine aminopeptidase (map) 0.091 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.091 0 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.091 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) < 1 % Percent increase in [3H]-myo-inositol at muscarinic acetylcholine receptor M3 from SK-N-SH human neuroblastoma cells ChEMBL. 2153827
Activity (binding) = 7 % Percent inhibitionagainst muscarinic acetylcholine receptor M4 from NG108-15 cell line ChEMBL. 2153827
Affinity (binding) = 32.6 % Binding affinity at muscarinic acetylcholine receptor M4 from NG108-15 cell line in presence of [3H]-NMS ChEMBL. 2153827
Affinity (binding) = 40 % Percent binding affinity at muscarinic acetylcholine receptor M3 from SK-N-SH human neuroblastoma cells in presence of [3H]-NMS ChEMBL. 2153827

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.