Detailed information for compound 66224

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.285 | Formula: C19H22BrNO6--
  • H donors: 0 H acceptors: 5 LogP: 2.57 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-]C(=O)C(=O)[O-].CCN(CC#CCOC(=O)C(c1ccc(cc1)Br)C)CC
  • InChi: 1S/C17H22BrNO2.C2H2O4/c1-4-19(5-2)12-6-7-13-21-17(20)14(3)15-8-10-16(18)11-9-15;3-1(4)2(5)6/h8-11,14H,4-5,12-13H2,1-3H3;(H,3,4)(H,5,6)/p-2
  • InChiKey: IIMSIHWZGIZEDB-UHFFFAOYSA-L  


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
Plasmodium falciparum thrombospondin-related anonymous protein 0.0055 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0055 0 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0105 0.0174 0.0174
Echinococcus granulosus rho-associated protein kinase 1 0.0601 0.1889 0.1889
Brugia malayi Protein kinase domain containing protein 0.0063 0.0027 0.0043
Echinococcus multilocularis epidermal growth factor receptor 0.0105 0.0174 0.0174
Loa Loa (eye worm) hypothetical protein 0.0594 0.1862 0.2972
Plasmodium vivax thrombospondin-related anonymous protein 0.0055 0 0.5
Schistosoma mansoni tyrosine kinase 0.0063 0.0027 0.0064
Treponema pallidum 76K protein 0.0055 0 0.5
Schistosoma mansoni tyrosine kinase 0.0195 0.0485 0.114
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0055 0 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0195 0.0485 0.0485
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0649 0.2052 0.4821
Entamoeba histolytica elongation factor-2 kinase, putative 0.0055 0 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0195 0.0485 0.0774
Echinococcus multilocularis 0.006 0.0019 0.0019
Schistosoma mansoni tyrosine kinase 0.0104 0.0169 0.0396
Echinococcus multilocularis epidermal growth factor receptor 0.0195 0.0485 0.0485
Plasmodium vivax von Willebrand factor A domain-related protein, putative 0.0055 0 0.5
Schistosoma mansoni tyrosine kinase 0.0104 0.0169 0.0396
Toxoplasma gondii von Willebrand factor type A domain-containing protein 0.0055 0 0.5
Schistosoma mansoni hypothetical protein 0.0693 0.2204 0.5179
Toxoplasma gondii microneme protein MIC2 0.0055 0 0.5
Schistosoma mansoni tyrosine kinase 0.0105 0.0174 0.0408
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.1869 0.6266 1
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.1287 0.4256 1
Treponema pallidum hypothetical protein 0.0055 0 0.5
Entamoeba histolytica hypothetical protein, conserved 0.0055 0 0.5
Brugia malayi Cache domain containing protein 0.0594 0.1862 0.2972
Echinococcus multilocularis voltage dependent calcium channel subunit 0.1341 0.4445 0.4445
Echinococcus granulosus voltage dependent calcium channel subunit 0.1341 0.4445 0.4445
Echinococcus granulosus insulin receptor 0.0063 0.0027 0.0027
Echinococcus multilocularis voltage dependent calcium channel subunit 0.2949 1 1
Echinococcus multilocularis insulin receptor 0.0063 0.0027 0.0027
Entamoeba histolytica hypothetical protein, conserved 0.0055 0 0.5
Onchocerca volvulus 0.0601 0.1889 1
Schistosoma mansoni tyrosine kinase 0.0063 0.0027 0.0064
Plasmodium vivax dynein-related AAA-type ATPase, putative 0.0055 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0601 0.1889 0.4438
Echinococcus multilocularis rho associated protein kinase 0.0601 0.1889 0.1889
Onchocerca volvulus 0.06 0.1884 0.9977
Plasmodium vivax circumsporozoite- and TRAP-related protein, putative 0.0055 0 0.5
Brugia malayi Protein kinase domain containing protein 0.1869 0.6266 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0063 0.0027 0.0027
Brugia malayi Furin-like cysteine rich region family protein 0.0195 0.0485 0.0774
Plasmodium falciparum von Willebrand factor A domain-related protein 0.0055 0 0.5
Schistosoma mansoni tyrosine kinase 0.0104 0.0169 0.0396
Loa Loa (eye worm) TK/INSR protein kinase 0.0063 0.0027 0.0043
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0063 0.0027 0.0027
Echinococcus granulosus epidermal growth factor receptor 0.0105 0.0174 0.0174
Entamoeba histolytica hypothetical protein 0.0055 0 0.5
Schistosoma mansoni tyrosine kinase 0.0105 0.0174 0.0408
Plasmodium falciparum circumsporozoite- and TRAP-related protein 0.0055 0 0.5
Schistosoma mansoni serine-rich repeat protein 0.0693 0.2204 0.5179

Activities

Activity type Activity value Assay description Source Reference
Analgesic efficacy (functional) 0 % Analgesic activity as percentage analgesic efficacy on male albino Swiss-Webster mice with the hot-plate test; Inactive ChEMBL. 8201605

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

1 literature reference was collected for this gene.

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