Detailed information for compound 1529033

Basic information

Technical information
  • TDR Targets ID: 1529033
  • Name: 5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfony l)-3-methyl-N-prop-2-enyl-1-benzofuran-2-carb oxamide
  • MW: 420.479 | Formula: C20H24N2O6S
  • H donors: 1 H acceptors: 3 LogP: 2.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCNC(=O)c1oc2c(c1C)cc(cc2)S(=O)(=O)N1CCC2(CC1)OCCO2
  • InChi: 1S/C20H24N2O6S/c1-3-8-21-19(23)18-14(2)16-13-15(4-5-17(16)28-18)29(24,25)22-9-6-20(7-10-22)26-11-12-27-20/h3-5,13H,1,6-12H2,2H3,(H,21,23)
  • InChiKey: JIDYFIZXJXDOKE-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-allyl-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-benzofuran-2-carboxamide
  • N-allyl-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-2-benzofurancarboxamide

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
Echinococcus multilocularis hexokinase 0.2067 1 1
Loa Loa (eye worm) hexokinase 0.1297 0.6062 0.6062
Brugia malayi hexokinase type II 0.0657 0.2792 0.2792
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0383 0.1392 0.1392
Brugia malayi Hexokinase family protein 0.2067 1 1
Trypanosoma brucei hexokinase 0.2067 1 0.5
Loa Loa (eye worm) hexokinase 0.2067 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0358 0.1263 0.5
Onchocerca volvulus 0.2067 1 1
Brugia malayi Hexokinase family protein 0.0639 0.2702 0.2702
Onchocerca volvulus 0.2067 1 1
Loa Loa (eye worm) hypothetical protein 0.0657 0.2792 0.2792
Onchocerca volvulus 0.2067 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0419 0.1572 0.1572
Toxoplasma gondii hexokinase 0.2067 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0333 0.1134 0.1134
Echinococcus multilocularis hexokinase type 2 0.2067 1 1
Leishmania major hexokinase, putative 0.2067 1 0.5
Echinococcus granulosus hexokinase 0.2067 1 1
Echinococcus multilocularis hexokinase 0.2067 1 1
Schistosoma mansoni hexokinase 0.2067 1 1
Leishmania major hexokinase, putative 0.2067 1 0.5
Entamoeba histolytica hexokinase 2 0.2067 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0657 0.2792 0.2792
Treponema pallidum hexokinase (hxk) 0.2067 1 0.5
Brugia malayi Hexokinase family protein 0.1297 0.6062 0.6062
Plasmodium falciparum hexokinase 0.2067 1 0.5
Loa Loa (eye worm) hexokinase 0.0639 0.2702 0.2702
Echinococcus granulosus hexokinase type 2 0.2067 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0383 0.1392 0.1392
Echinococcus multilocularis hexokinase 0.2067 1 1
Trypanosoma brucei hexokinase, putative 0.2067 1 0.5
Echinococcus granulosus hexokinase 0.2067 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0419 0.1572 0.1572
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0358 0.1263 0.5
Loa Loa (eye worm) hypothetical protein 0.141 0.664 0.664
Trypanosoma brucei hexokinase 0.2067 1 0.5
Plasmodium vivax hexokinase, putative 0.2067 1 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0383 0.1392 0.1392
Trypanosoma cruzi hexokinase, putative 0.2067 1 0.5
Loa Loa (eye worm) hexokinase 0.2067 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0383 0.1392 0.1392
Loa Loa (eye worm) hexokinase type II 0.2067 1 1
Entamoeba histolytica hexokinase 1 0.2067 1 0.5
Trypanosoma cruzi hexokinase, putative 0.2067 1 0.5
Echinococcus granulosus hexokinase 0.2067 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 32.6294 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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