Detailed information for compound 933772

Basic information

Technical information
  • TDR Targets ID: 933772
  • Name: (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin -1-ylhepta-2,4-dien-1-one
  • MW: 299.364 | Formula: C18H21NO3
  • H donors: 0 H acceptors: 1 LogP: 3.34 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCC1)/C=C/C=C/CCc1ccc2c(c1)OCO2
  • InChi: 1S/C18H21NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h1-2,4,8-10,13H,3,5-7,11-12,14H2/b2-1+,8-4+
  • InChiKey: IODPUHWFWZSHCM-AIWOWGKTSA-N  

Network

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Synonyms

  • (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-yl-hepta-2,4-dien-1-one
  • (2E,4E)-7-(1,3-benzodioxol-5-yl)-1-1-pyrrolidinylhepta-2,4-dien-1-one

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
Brugia malayi Amidase family protein 0.0118 0.0177 0.0744
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.0118 0.0177 0.0901
Plasmodium falciparum lysophospholipase, putative 0.0819 0.1961 1
Onchocerca volvulus 0.0156 0.0273 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0819 0.1961 0.5
Loa Loa (eye worm) hypothetical protein 0.0981 0.2373 1
Giardia lamblia Protein phosphatase methylesterase-1 0.0049 0 0.5
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0118 0.0177 0.0177
Echinococcus granulosus patatin phospholipase domain containing protein 0.0156 0.0273 0.1151
Schistosoma mansoni amidase 0.0981 0.2373 1
Loa Loa (eye worm) amidase 0.0118 0.0177 0.0744
Echinococcus multilocularis patatin phospholipase domain containing protein 0.0156 0.0273 0.1151
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0118 0.0177 0.0744
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0981 0.2373 1
Trichomonas vaginalis conserved hypothetical protein 0.0819 0.1961 1
Mycobacterium ulcerans amidase 0.0118 0.0177 0.0177
Trichomonas vaginalis conserved hypothetical protein 0.0819 0.1961 1
Trypanosoma brucei monoglyceride lipase, putative 0.0819 0.1961 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0981 0.2373 1
Mycobacterium ulcerans amidase 0.0118 0.0177 0.0177
Schistosoma mansoni fatty-acid amide hydrolase 0.0981 0.2373 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0981 0.2373 1
Trypanosoma cruzi amidase, putative 0.0118 0.0177 0.0901
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0118 0.0177 0.0177
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0049 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0156 0.0273 0.0273
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0118 0.0177 0.0744
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0118 0.0177 0.0177
Mycobacterium ulcerans amidase 0.0118 0.0177 0.0177
Mycobacterium ulcerans hypothetical protein 0.0819 0.1961 0.1961
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0118 0.0177 0.5
Brugia malayi amidase 0.0981 0.2373 1
Plasmodium falciparum lysophospholipase, putative 0.0819 0.1961 1
Loa Loa (eye worm) amidase 0.0118 0.0177 0.0744
Trypanosoma cruzi monoglyceride lipase, putative 0.0819 0.1961 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0868 0.2085 0.2085
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0819 0.1961 1
Toxoplasma gondii hypothetical protein 0.0049 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0819 0.1961 1
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0118 0.0177 0.0847
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0144 0.0243 0.1023
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0118 0.0177 0.0177
Giardia lamblia ENC6 protein 0.0049 0 0.5
Brugia malayi putative amidase 0.0118 0.0177 0.0744
Loa Loa (eye worm) hypothetical protein 0.0156 0.0273 0.1151
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.3976 1 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0118 0.0177 0.8064
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0118 0.0177 0.0744
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0144 0.0243 0.1023
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0819 0.1961 1
Trypanosoma brucei monoglyceride lipase, putative 0.0819 0.1961 1
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0118 0.0177 0.0177
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0819 0.1961 1
Giardia lamblia Hypothetical protein 0.0049 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0118 0.0177 0.0744
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0819 0.1961 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0868 0.2085 1
Trypanosoma cruzi amidase, putative 0.0118 0.0177 0.0901
Mycobacterium ulcerans peptide amidase, GatA 0.0118 0.0177 0.0177
Plasmodium vivax PST-A protein 0.0819 0.1961 1
Mycobacterium ulcerans amidase 0.0118 0.0177 0.0177
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0118 0.0177 0.0744
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0819 0.1961 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0118 0.0177 0.0744
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0118 0.0177 0.5
Treponema pallidum hypothetical protein 0.0135 0.0219 1
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0118 0.0177 0.0847
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0049 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0981 0.2373 1
Toxoplasma gondii hypothetical protein 0.0049 0 0.5
Mycobacterium ulcerans lysophospholipase 0.0819 0.1961 0.1961
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative 0.0156 0.0273 0.1151
Brugia malayi Amidase family protein 0.0118 0.0177 0.0744
Plasmodium falciparum lysophospholipase, putative 0.0819 0.1961 1
Giardia lamblia Hypothetical protein 0.0049 0 0.5
Leishmania major hypothetical protein, conserved 0.0118 0.0177 0.0901
Leishmania major monoglyceride lipase, putative 0.0819 0.1961 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0819 0.1961 1
Toxoplasma gondii chain a, pp2a-specific methylesterase apo form (pme), putative 0.0049 0 0.5
Mycobacterium ulcerans amidase 0.0118 0.0177 0.0177
Giardia lamblia Hypothetical protein 0.0049 0 0.5
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0118 0.0177 0.0177
Plasmodium falciparum esterase, putative 0.0819 0.1961 1
Toxoplasma gondii hypothetical protein 0.0049 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 24.65 uM Antiproliferative activity against human A549 cells after 3 days by SRB assay ChEMBL. 25241925

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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