Detailed information for compound 1260650

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 304.341 | Formula: C16H20N2O4
  • H donors: 2 H acceptors: 2 LogP: 2.81 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOc1cc(OCCC)ccc1/C=C/1\NC(=O)NC1=O
  • InChi: 1S/C16H20N2O4/c1-3-7-21-12-6-5-11(14(10-12)22-8-4-2)9-13-15(19)18-16(20)17-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,17,18,19,20)/b13-9-
  • InChiKey: XIKQFNHOGDVZIJ-LCYFTJDESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 Pre-SET motif family protein 0.0208 0.8775 1
Echinococcus granulosus muscleblind protein 0.0164 0.6903 0.9142
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.1136 0.1504
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1722 0.2281
Loa Loa (eye worm) hypothetical protein 0.003 0.1183 0.1348
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.2939 0.3349
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.1183 0.1566
Trichomonas vaginalis set domain proteins, putative 0.0237 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.1722 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2939 0.3892
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1974 0.2614
Echinococcus multilocularis muscleblind protein 1 0.0164 0.6903 0.9142
Entamoeba histolytica hypothetical protein 0.0043 0.1722 1
Entamoeba histolytica hypothetical protein 0.0043 0.1722 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2939 0.3892
Onchocerca volvulus 0.003 0.1183 0.1183
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1974 0.2614
Brugia malayi Pre-SET motif family protein 0.003 0.1183 0.1348
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1183 0.1566
Brugia malayi TAR-binding protein 0.0071 0.2939 0.3349
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.2939 0.3349
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2939 0.3892
Entamoeba histolytica hypothetical protein 0.0043 0.1722 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1974 0.2614
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1722 0.2281
Echinococcus multilocularis muscleblind protein 0.0164 0.6903 0.9142
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1974 0.2614
Brugia malayi RNA binding protein 0.0071 0.2939 0.3349
Echinococcus multilocularis geminin 0.018 0.7551 1
Brugia malayi hypothetical protein 0.0043 0.1722 0.1963
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1974 0.2614
Echinococcus multilocularis tar DNA binding protein 0.0071 0.2939 0.3892
Plasmodium vivax SET domain protein, putative 0.003 0.1183 0.5
Echinococcus granulosus tar DNA binding protein 0.0071 0.2939 0.3892
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1974 0.2249
Loa Loa (eye worm) hypothetical protein 0.0164 0.6903 0.7867
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.1183 0.1566
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1183 0.1566
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1974 0.2614
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.1183 0.1566
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.1183 0.5
Schistosoma mansoni hypothetical protein 0.018 0.7551 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.1183 0.1566
Loa Loa (eye worm) hypothetical protein 0.0164 0.6903 0.7867
Schistosoma mansoni hypothetical protein 0.018 0.7551 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.8775 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2939 0.3892
Brugia malayi Muscleblind-like protein 0.0164 0.6903 0.7867
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1974 0.2614
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1974 0.2249
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1722 0.2281
Echinococcus granulosus geminin 0.018 0.7551 1
Loa Loa (eye worm) TAR-binding protein 0.0071 0.2939 0.3349
Schistosoma mansoni hypothetical protein 0.0043 0.1722 0.2281
Loa Loa (eye worm) RNA binding protein 0.0071 0.2939 0.3349
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.1183 0.1566
Schistosoma mansoni tar DNA-binding protein 0.0071 0.2939 0.3892

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.887 Antimetastatic activity against human PC3 cells after 24 hrs by wound-healing assay ChEMBL. 20869139
IC50 (functional) = 77.1 uM Antimetastatic activity against human PC3 cells after 24 hrs by wound-healing assay ChEMBL. 20869139
Inhibition (functional) = 68.4 % Antimetastatic activity against human PC3 cells at 100 uM after 24 hrs by wound-healing assay ChEMBL. 20869139

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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