Detailed information for compound 1015809

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.756 | Formula: C21H14BrClO3S
  • H donors: 2 H acceptors: 3 LogP: 6.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)/C(=C\c1ccc(cc1O)O)/Sc1ccccc1Br
  • InChi: 1S/C21H14BrClO3S/c22-17-3-1-2-4-19(17)27-20(11-14-7-10-16(24)12-18(14)25)21(26)13-5-8-15(23)9-6-13/h1-12,24-25H/b20-11+
  • InChiKey: SGUBEFPWUSJOAS-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
Entamoeba histolytica hypothetical protein 0.0035 0.3371 0.5
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0036 0.3445 0.3229
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
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0806 0.0503
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Schistosoma mansoni cpg binding protein 0.0028 0.2603 0.2603
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.3371 0.3153
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.3371 0.3153
Schistosoma mansoni transient receptor potential channel 4 0.0097 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.2332 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.3371 0.3371
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.2332 0.5
Echinococcus multilocularis tar DNA binding protein 0.0063 0.6375 0.6255
Schistosoma mansoni cpg binding protein 0.003 0.2777 0.2777
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
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0253 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0253 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.6011 0.6011
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0504 0.0191
Echinococcus multilocularis cpg binding protein 0.003 0.2777 0.2538
Entamoeba histolytica hypothetical protein 0.0035 0.3371 0.5
Schistosoma mansoni transient receptor potential channel 0.0097 1 1
Echinococcus granulosus cpg binding protein 0.003 0.2777 0.2538
Echinococcus multilocularis short transient receptor potential channel 6 0.0064 0.6467 0.635
Loa Loa (eye worm) hypothetical protein 0.0036 0.3445 0.3097
Schistosoma mansoni transient receptor potential channel 0.0064 0.6467 0.6467
Brugia malayi CXXC zinc finger family protein 0.0028 0.2603 0.3588
Trichomonas vaginalis helicase, putative 0.0006 0.0253 0.5
Schistosoma mansoni hypothetical protein 0.0012 0.0806 0.0806
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0504 0.0191
Loa Loa (eye worm) hypothetical protein 0.0033 0.3097 0.2731
Schistosoma mansoni hypothetical protein 0.0035 0.3371 0.3371
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
Schistosoma mansoni tar DNA-binding protein 0.0063 0.6375 0.6375
Schistosoma mansoni tar DNA-binding protein 0.0063 0.6375 0.6375
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.6119 0.5913
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
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0806 0.0503
Brugia malayi hypothetical protein 0.0026 0.2332 0.3128
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.2332 0.5
Echinococcus granulosus TRP transient receptor potential channel 0.0036 0.3445 0.3229
Schistosoma mansoni cpg binding protein 0.003 0.2777 0.2777
Entamoeba histolytica hypothetical protein 0.0035 0.3371 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Brugia malayi RNA binding protein 0.0063 0.6375 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.6375 0.6182
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.6375 0.6182
Trypanosoma brucei 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 0.0017 0.1351 0.146
Brugia malayi hypothetical protein 0.0035 0.3371 0.4894
Echinococcus multilocularis transient receptor potential gamma protein 0.0097 1 1
Schistosoma mansoni transient receptor potential channel 0.0064 0.6467 0.6467
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
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.6375 1
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 granulosus short transient receptor potential channel 6 0.0064 0.6467 0.635
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.5322 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0253 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0064 0.6467 0.635
Brugia malayi TAR-binding protein 0.0063 0.6375 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.2332 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.6375 0.6375
Leishmania major hypothetical protein, conserved 0.0026 0.2332 0.5
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
Echinococcus multilocularis transient receptor potential ion channel A 0.0094 0.9652 0.9641
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.2603 0.221
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0319 0.0319
Onchocerca volvulus 0.0028 0.2603 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.6375 0.6375
Loa Loa (eye worm) RNA binding protein 0.0063 0.6375 0.6182
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0253 0.5
Brugia malayi Transient-receptor-potential like protein 0.0036 0.3445 0.502

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 50 uM Growth inhibition of human K562 cells expressing p210Bcr/Abl after 96 hrs by trypan blue exclusion assay ChEMBL. 20188579
GI50 (functional) = 50 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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