Detailed information for compound 996970

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.755 | Formula: C21H14BrClO4S
  • H donors: 3 H acceptors: 4 LogP: 6.22 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)/C(=C\c1c(O)cc(cc1O)O)/Sc1ccccc1Br
  • InChi: 1S/C21H14BrClO4S/c22-16-3-1-2-4-19(16)28-20(21(27)12-5-7-13(23)8-6-12)11-15-17(25)9-14(24)10-18(15)26/h1-11,24-26H/b20-11+
  • InChiKey: UPMQLYYTYJCRRS-RGVLZGJSSA-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
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0253 0.5
Echinococcus multilocularis cpg binding protein 0.003 0.2777 0.2538
Schistosoma mansoni hypothetical protein 0.0012 0.0806 0.0806
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.6011 0.6011
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.6467 0.635
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0504 0.0191
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.3445 0.3097
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.6375 0.6375
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0036 0.3445 0.3229
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.2332 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.6467 0.635
Schistosoma mansoni cpg binding protein 0.003 0.2777 0.2777
Loa Loa (eye worm) RNA binding protein 0.0063 0.6375 0.6182
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.2332 0.5
Schistosoma mansoni cpg binding protein 0.0028 0.2603 0.2603
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.6119 0.5913
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.3371 0.3371
Schistosoma mansoni transient receptor potential channel 0.0097 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.5322 1
Loa Loa (eye worm) hypothetical protein 0.0097 1 1
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.6467 0.635
Echinococcus granulosus transient receptor potential ion channel A 0.0094 0.9652 0.9641
Entamoeba histolytica hypothetical protein 0.0035 0.3371 0.5
Brugia malayi hypothetical protein 0.0017 0.1351 0.146
Brugia malayi Transient-receptor-potential like protein 0.0036 0.3445 0.502
Schistosoma mansoni cpg binding protein 0.003 0.2777 0.2777
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.3371 0.3153
Echinococcus granulosus TRP transient receptor potential channel 0.0036 0.3445 0.3229
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.6375 0.6182
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0253 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.3097 0.2731
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0504 0.0191
Brugia malayi hypothetical protein 0.0026 0.2332 0.3128
Entamoeba histolytica hypothetical protein 0.0035 0.3371 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.3371 0.5
Schistosoma mansoni transient receptor potential channel 4 0.0097 1 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0806 0.0503
Leishmania major hypothetical protein, conserved 0.0026 0.2332 0.5
Echinococcus multilocularis transient receptor potential ion channel A 0.0094 0.9652 0.9641
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.2332 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Brugia malayi hypothetical protein 0.0035 0.3371 0.4894
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0253 0.5
Brugia malayi RNA binding protein 0.0063 0.6375 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.2332 0.1925
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0253 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.6375 0.6375
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0319 0.0319
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0253 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.2332 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.6375 0.6375
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.2332 0.5
Echinococcus granulosus tar DNA binding protein 0.0063 0.6375 0.6255
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0253 0.5
Brugia malayi TAR-binding protein 0.0063 0.6375 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0253 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.3371 0.3371
Schistosoma mansoni transient receptor potential channel 0.0064 0.6467 0.6467
Trichomonas vaginalis helicase, putative 0.0006 0.0253 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.3371 0.3153
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.2332 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.6375 0.6375
Echinococcus multilocularis transient receptor potential gamma protein 0.0097 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.6375 0.6375
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.6375 1
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.6467 0.635
Echinococcus multilocularis tar DNA binding protein 0.0063 0.6375 0.6255
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.2603 0.221
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0806 0.0503
Onchocerca volvulus 0.0028 0.2603 0.5
Loa Loa (eye worm) TAR-binding protein 0.0063 0.6375 0.6182
Brugia malayi CXXC zinc finger family protein 0.0028 0.2603 0.3588
Entamoeba histolytica hypothetical protein 0.0035 0.3371 0.5
Schistosoma mansoni transient receptor potential channel 0.0064 0.6467 0.6467
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0253 0.5
Echinococcus granulosus cpg binding protein 0.003 0.2777 0.2538

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) > 100 uM Growth inhibition of human K562 cells expressing p210Bcr/Abl after 96 hrs by trypan blue exclusion assay ChEMBL. 20188579
GI50 (functional) > 100 uM Growth inhibition of human DU145 cells after 96 hrs by trypan blue exclusion assay ChEMBL. 20188579

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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