Detailed information for compound 1545874

Basic information

Technical information
  • TDR Targets ID: 1545874
  • Name: 1-[2,2-di(prop-2-enyl)pyrrolidin-1-yl]-2-[5-[ (methyl-propan-2-ylamino)methyl]tetrazol-1-yl ]ethanone
  • MW: 346.47 | Formula: C18H30N6O
  • H donors: 0 H acceptors: 4 LogP: 2.45 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCC1(CC=C)CCCN1C(=O)Cn1nnnc1CN(C(C)C)C
  • InChi: 1S/C18H30N6O/c1-6-9-18(10-7-2)11-8-12-23(18)17(25)14-24-16(19-20-21-24)13-22(5)15(3)4/h6-7,15H,1-2,8-14H2,3-5H3
  • InChiKey: QESHXNOPPHCNPY-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(2,2-diallylpyrrolidin-1-yl)-2-[5-[(isopropyl-methyl-amino)methyl]tetrazol-1-yl]ethanone
  • 1-(2,2-diallyl-1-pyrrolidinyl)-2-[5-[(isopropyl-methylamino)methyl]-1-tetrazolyl]ethanone
  • 1-[2,2-di(prop-2-enyl)pyrrolidin-1-yl]-2-[5-[(methyl-propan-2-yl-amino)methyl]-1,2,3,4-tetrazol-1-yl]ethanone
  • SMR000495632
  • ({1-[2-(2,2-diallylpyrrolidin-1-yl)-2-oxoethyl]-1H-tetrazol-5-yl}methyl)isopropyl(methyl)amine
  • MLS001008697

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
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.005 0.175 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0166 0.9672 1
Echinococcus granulosus acetylcholinesterase 0.0146 0.8299 0.858
Loa Loa (eye worm) hypothetical protein 0.0146 0.8299 0.8299
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0171 1 1
Onchocerca volvulus 0.0025 0 0.5
Onchocerca volvulus 0.0025 0 0.5
Loa Loa (eye worm) acetyltransferase 0.0171 1 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.005 0.175 1
Echinococcus multilocularis acetylcholinesterase 0.0146 0.8299 0.8299
Mycobacterium tuberculosis Carboxylesterase LipT 0.0025 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0146 0.8299 0.8299
Mycobacterium ulcerans carboxylesterase, LipT 0.0025 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0146 0.8299 0.858
Loa Loa (eye worm) hypothetical protein 0.0146 0.8299 0.8299
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.005 0.175 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0146 0.8299 0.8299
Echinococcus granulosus histone acetyltransferase KAT2B 0.005 0.175 0.1809
Loa Loa (eye worm) carboxylesterase 0.0146 0.8299 0.8299
Brugia malayi Cytochrome P450 family protein 0.0031 0.0422 0.0422
Echinococcus granulosus acetylcholinesterase 0.0146 0.8299 0.858
Brugia malayi Carboxylesterase family protein 0.0146 0.8299 0.8299
Plasmodium falciparum histone acetyltransferase GCN5 0.0046 0.1463 0.5
Brugia malayi Carboxylesterase family protein 0.0146 0.8299 0.8299
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0 0.5
Onchocerca volvulus 0.0025 0 0.5
Giardia lamblia Histone acetyltransferase GCN5 0.0046 0.1463 0.5
Onchocerca volvulus 0.0025 0 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0171 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0422 0.0422
Plasmodium vivax histone acetyltransferase GCN5, putative 0.005 0.175 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0025 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0146 0.8299 0.8299
Onchocerca volvulus 0.0025 0 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0046 0.1463 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0146 0.8299 0.8299
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.005 0.175 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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