Detailed information for compound 1013515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 733.04 | Formula: C21H23Br4N3O6
  • H donors: 3 H acceptors: 2 LogP: 4.09 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCc1cc(Br)c(c(c1)Br)OCCCNC(=O)C1=NO[C@@]2([C@H]1O)OC=C(C(=C(C2)Br)OC)Br
  • InChi: 1S/C21H23Br4N3O6/c1-31-17-14(24)9-21(33-10-15(17)25)19(29)16(28-34-21)20(30)27-5-2-6-32-18-12(22)7-11(3-4-26)8-13(18)23/h7-8,10,19,29H,2-6,9,26H2,1H3,(H,27,30)/t19-,21-/m0/s1
  • InChiKey: XVHHFAJHWSIGJS-FPOVZHCZSA-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
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0202 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0196 1 1
Schistosoma mansoni tar DNA-binding protein 0.0196 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1926 0.1926
Schistosoma mansoni ap endonuclease 0.002 0.0202 0.0202
Echinococcus multilocularis tar DNA binding protein 0.0196 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1926 0.1926
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0202 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.0075 0.3269 0.3269
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0202 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0202 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.1034 0.1034
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0202 0.0202
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0035 0.1061 1
Loa Loa (eye worm) hypothetical protein 0.004 0.1317 0.1317
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.0035 0.1061 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0202 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0202 0.0202
Schistosoma mansoni ap endonuclease 0.002 0.0202 0.0202
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1926 0.1926
Schistosoma mansoni tar DNA-binding protein 0.0196 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0196 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0202 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0202 0.0202
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0202 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.1926 0.1926
Brugia malayi Blistered cuticle protein 3 0.0075 0.3269 0.3269
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0202 0.0202
Loa Loa (eye worm) TAR-binding protein 0.0196 1 1
Toxoplasma gondii exonuclease III APE 0.002 0.0202 0.5
Brugia malayi TAR-binding protein 0.0196 1 1
Schistosoma mansoni tar DNA-binding protein 0.0196 1 1
Schistosoma mansoni tar DNA-binding protein 0.0196 1 1
Onchocerca volvulus Dual oxidase homolog 0.0075 0.3269 0.5
Schistosoma mansoni tar DNA-binding protein 0.0196 1 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0202 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0202 0.5
Loa Loa (eye worm) RNA binding protein 0.0196 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1034 0.1034
Leishmania major ferric reductase, putative 0.0035 0.1061 1
Echinococcus granulosus tar DNA binding protein 0.0196 1 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1034 0.1034
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0202 0.5
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0035 0.1061 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 6 ug ml-1 Cytotoxicity against human HCT116 cells ChEMBL. 1522422

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1522422

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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