Detailed information for compound 332403

Basic information

Technical information
  • TDR Targets ID: 332403
  • Name: N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxonaphtha len-2-yl)hexanamide
  • MW: 338.4 | Formula: C20H22N2O3
  • H donors: 1 H acceptors: 4 LogP: 2.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCCNC(=O)CCCCCC1=C(C)C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C20H22N2O3/c1-14-15(8-3-2-4-11-18(23)22-13-7-12-21)20(25)17-10-6-5-9-16(17)19(14)24/h5-6,9-10H,2-4,7-8,11,13H2,1H3,(H,22,23)
  • InChiKey: JWFABDXKUDSHHO-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxo-2-naphthyl)hexanamide
  • N-(2-cyanoethyl)-6-(3-methyl-1,4-dioxo-naphthalen-2-yl)hexanamide
  • N-(2-cyanoethyl)-6-(1,4-diketo-3-methyl-2-naphthyl)hexanamide

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
Chlamydia trachomatis dihydrofolate reductase 0.165847 1 0.5
Echinococcus multilocularis dihydrofolate reductase 0.165847 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.063412 0.347393 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.063412 0.347393 0.5
Schistosoma mansoni dihydrofolate reductase 0.165847 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.063412 0.347393 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.063412 0.347393 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.111209 0.651905 0.651905
Schistosoma mansoni memapsin-2 (A01 family) 0.0416368 0.208664 0.208664
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.165847 1 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.165847 1 0.5
Brugia malayi dihydrofolate reductase family protein 0.165847 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.165847 1 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.111209 0.651905 0.651905
Echinococcus granulosus dihydrofolate reductase 0.165847 1 1
Echinococcus granulosus Homeodomain 0.021149 0.0781374 0.0781374
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.063412 0.347393 0.5
Echinococcus granulosus tachykinin peptides receptor 99D 0.153705 0.922648 0.922648
Schistosoma mansoni hypothetical protein 0.021149 0.0781374 0.0781374
Schistosoma mansoni integrin alpha-4 0.0447156 0.228279 0.228279
Loa Loa (eye worm) dihydrofolate reductase 0.165847 1 1
Echinococcus multilocularis Homeodomain 0.021149 0.0781374 0.0781374
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.063412 0.347393 0.5
Entamoeba histolytica hypothetical protein 0.0264635 0.111996 0.5
Brugia malayi Dihydrofolate reductase 0.165847 1 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.153705 0.922648 0.922648

Activities

Activity type Activity value Assay description Source Reference
Cytotoxicity (functional) NA 0 Cytotoxicity against human diploid embryonic lung cell line hMRC-5 was observed at conc. upto 32 uM ;(No cytotoxicity) ChEMBL. 15537352
IC50 (functional) = 1 uM Inhibitory concentration against Plasmodium falciparum FcBIR strain ChEMBL. 15537352
IC50 (functional) = 1 uM Inhibitory concentration against Plasmodium falciparum FcBIR strain ChEMBL. 15537352

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 15537352

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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