Detailed information for compound 983738

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 517.407 | Formula: C25H22BrFO4S
  • H donors: 0 H acceptors: 1 LogP: 6.61 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(OC)cc(c1/C=C(\C(=O)c1ccc(cc1)Br)/SCc1ccc(cc1)F)OC
  • InChi: 1S/C25H22BrFO4S/c1-29-20-12-22(30-2)21(23(13-20)31-3)14-24(25(28)17-6-8-18(26)9-7-17)32-15-16-4-10-19(27)11-5-16/h4-14H,15H2,1-3H3/b24-14+
  • InChiKey: SCUYQFJLSOUHIY-ZVHZXABRSA-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 hypothetical protein 0.0124 0.4652 0.4652
Brugia malayi Nuclear hormone receptor-like 1 0.0234 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0124 0.4652 0.4652
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0234 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.011 0.4011 0.4011
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0234 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0234 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0234 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0234 1 1
Schistosoma mansoni thyroid hormone receptor 0.0234 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.011 0.4011 0.4011
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0234 1 1
Schistosoma mansoni nuclear hormone receptor 0.011 0.4011 0.4011
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0234 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0124 0.4652 0.1071
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0234 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0234 1 1
Brugia malayi ecdysone receptor 0.011 0.4011 0.4011
Brugia malayi nuclear hormone receptor 0.0234 1 1
Schistosoma mansoni coup transcription factor 0.0234 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0234 1 1
Schistosoma mansoni nuclear hormone receptor 0.011 0.4011 0.4011
Brugia malayi nuclear receptor NHR-67 0.011 0.4011 0.4011
Echinococcus granulosus FTZ F1 alpha 0.0234 1 1
Brugia malayi nuclear receptor RXR 0.0124 0.4652 0.4652
Entamoeba histolytica hypothetical protein 0.0028 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0234 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0234 1 1
Schistosoma mansoni zinc finger protein 0.011 0.4011 0.4011
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0234 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.011 0.4011 0.4011
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0234 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0234 1 1
Brugia malayi tailless protein 0.011 0.4011 0.4011
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0234 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.011 0.4011 0.4011
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0234 1 1
Schistosoma mansoni nuclear receptor 0.011 0.4011 0.4011
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0234 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0234 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.011 0.4011 0.4011
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.011 0.4011 0.4011
Echinococcus multilocularis Nuclear hormone receptor HR96 0.011 0.4011 0.4011
Brugia malayi orphan nuclear receptor NR2E1 0.011 0.4011 0.4011
Brugia malayi Nuclear hormone receptor E75 0.011 0.4011 0.4011
Brugia malayi Steroid receptor seven-up type 2 0.0234 1 1
Loa Loa (eye worm) hypothetical protein 0.0234 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.011 0.4011 0.4011
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0234 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.011 0.4011 0.4011
Brugia malayi nuclear receptor NHR-88 0.011 0.4011 0.4011
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0234 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0234 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.011 0.4011 0.4011
Schistosoma mansoni thyroid hormone receptor 0.0234 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.011 0.4011 0.4011
Loa Loa (eye worm) hypothetical protein 0.0234 1 1
Entamoeba histolytica hypothetical protein 0.0028 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0234 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0234 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0234 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0124 0.4652 0.4652
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0234 1 1
Entamoeba histolytica hypothetical protein 0.0028 0 0.5
Brugia malayi hypothetical protein 0.011 0.4011 0.4011
Echinococcus multilocularis Nuclear hormone receptor HR96 0.011 0.4011 0.4011
Brugia malayi nuclear hormone receptor family member nhr-6 0.011 0.4011 0.4011
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0234 1 1
Entamoeba histolytica hypothetical protein 0.0028 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0234 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0124 0.4652 0.4652
Onchocerca volvulus Bile acid receptor homolog 0.0234 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0234 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.011 0.4011 0.4011
Brugia malayi Nuclear hormone receptor E75 0.011 0.4011 0.4011
Schistosoma mansoni nuclear receptor nhr-48 0.011 0.4011 0.4011
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0234 1 1
Loa Loa (eye worm) hypothetical protein 0.0234 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0234 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0124 0.4652 0.4652
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0234 1 1
Loa Loa (eye worm) hypothetical protein 0.0234 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.011 0.4011 0.4011
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0124 0.4652 0.4652
Brugia malayi photoreceptor-specific nuclear receptor 0.0234 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0234 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0234 1 1
Brugia malayi nuclear receptor RXR 0.011 0.4011 0.4011
Schistosoma mansoni RAR-like nuclear receptor 0.0234 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.011 0.4011 0.4011
Echinococcus multilocularis FTZ F1 alpha 0.0234 1 1
Loa Loa (eye worm) hypothetical protein 0.0234 1 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.4652 0.1071
Loa Loa (eye worm) hypothetical protein 0.0124 0.4652 0.1071
Schistosoma mansoni retinoic acid receptor RXR 0.0234 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0234 1 1
Brugia malayi nuclear receptor NHR-88 0.0234 1 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.4652 0.1071
Brugia malayi Nuclear hormone receptor-like 1 0.0124 0.4652 0.4652
Loa Loa (eye worm) hypothetical protein 0.0234 1 1
Brugia malayi nuclear hormone receptor 0.011 0.4011 0.4011
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0234 1 1
Brugia malayi hypothetical protein 0.0124 0.4652 0.4652
Loa Loa (eye worm) hypothetical protein 0.0124 0.4652 0.1071
Schistosoma mansoni nuclear receptor 0.011 0.4011 0.4011
Loa Loa (eye worm) hypothetical protein 0.0234 1 1
Loa Loa (eye worm) hypothetical protein 0.0124 0.4652 0.1071
Brugia malayi steroid hormone receptor 0.0234 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0234 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0234 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0234 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0234 1 1
Schistosoma mansoni nuclear hormone receptor 0.0234 1 1
Brugia malayi conserved hypotetical protein 0.011 0.4011 0.4011
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0234 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.011 0.4011 0.4011
Brugia malayi hypothetical protein 0.011 0.4011 0.4011
Onchocerca volvulus 0.0234 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0234 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0234 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0234 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0234 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0234 1 1
Loa Loa (eye worm) hypothetical protein 0.0234 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 1 uM Growth inhibition of human K562 cells expressing p210Bcr/Abl after 96 hrs by trypan blue exclusion assay ChEMBL. 20188579
GI50 (functional) = 1 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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