Detailed information for compound 1731570

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.702 | Formula: C27H31FN6O2S2
  • H donors: 2 H acceptors: 5 LogP: 5.09 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCCNc1nccc(n1)c1sc(nc1c1cccc(c1)NS(=O)(=O)c1cccc(c1)F)C(C)C)C
  • InChi: 1S/C27H31FN6O2S2/c1-18(2)26-32-24(25(37-26)23-12-14-30-27(31-23)29-13-7-15-34(3)4)19-8-5-10-21(16-19)33-38(35,36)22-11-6-9-20(28)17-22/h5-6,8-12,14,16-18,33H,7,13,15H2,1-4H3,(H,29,30,31)
  • InChiKey: GIHLWYFACNOAGB-UHFFFAOYSA-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
Loa Loa (eye worm) hypothetical protein 0.0042 0.4366 0.4366
Onchocerca volvulus Protein ultraspiracle homolog 0.0042 0.4366 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.4366 0.4366
Schistosoma mansoni nuclear hormone receptor 0.0042 0.4366 0.4366
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0042 0.4366 0.4366
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0042 0.4366 0.4366
Brugia malayi Steroid receptor seven-up type 2 0.0042 0.4366 0.4366
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0042 0.4366 0.4366
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.4366 0.4366
Schistosoma mansoni coup transcription factor 0.0042 0.4366 0.4366
Brugia malayi nuclear hormone receptor 0.0042 0.4366 0.4366
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0042 0.4366 0.4366
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0042 0.4366 0.4366
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0042 0.4366 0.4366
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0042 0.4366 0.4366
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.4366 0.4366
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0042 0.4366 0.4366
Echinococcus multilocularis tar DNA binding protein 0.0068 1 1
Brugia malayi TAR-binding protein 0.0068 1 1
Onchocerca volvulus 0.0042 0.4366 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.4366 0.4366
Onchocerca volvulus Bile acid receptor homolog 0.0042 0.4366 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0042 0.4366 0.4366
Schistosoma mansoni steroid hormone receptor ad4bp 0.0042 0.4366 0.4366
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0042 0.4366 0.4366
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0042 0.4366 0.4366
Brugia malayi nuclear receptor NHR-88 0.0042 0.4366 0.4366
Brugia malayi steroid hormone receptor 0.0042 0.4366 0.4366
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0042 0.4366 0.4366
Loa Loa (eye worm) hypothetical protein 0.0027 0.1035 0.1035
Brugia malayi ecdysteroid receptor 0.0042 0.4366 0.4366
Loa Loa (eye worm) steroid hormone receptor 0.0042 0.4366 0.4366
Loa Loa (eye worm) hypothetical protein 0.0042 0.4366 0.4366
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0042 0.4366 0.4366
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.1035 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0042 0.4366 0.4366
Echinococcus granulosus tar DNA binding protein 0.0068 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.4366 0.4366
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0042 0.4366 0.4366
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0042 0.4366 0.4366
Echinococcus granulosus ecdysone induced protein 78C 0.0042 0.4366 0.4366
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0042 0.4366 0.4366
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0042 0.4366 0.4366
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.4366 0.4366
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.4366 0.4366
Loa Loa (eye worm) TAR-binding protein 0.0068 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0042 0.4366 0.4366
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.1035 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0042 0.4366 0.4366
Brugia malayi hypothetical protein 0.0027 0.1035 0.1035
Brugia malayi RNA recognition motif domain containing protein 0.0068 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0042 0.4366 0.4366
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0042 0.4366 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0042 0.4366 0.4366
Schistosoma mansoni RAR-like nuclear receptor 0.0042 0.4366 0.4366
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0042 0.4366 0.4366
Loa Loa (eye worm) hypothetical protein 0.0042 0.4366 0.4366
Loa Loa (eye worm) hypothetical protein 0.0042 0.4366 0.4366
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0042 0.4366 0.4366
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0042 0.4366 0.4366
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0042 0.4366 0.4366
Leishmania major hypothetical protein, conserved 0.0027 0.1035 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0042 0.4366 0.4366
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0042 0.4366 0.4366
Loa Loa (eye worm) hypothetical protein 0.0042 0.4366 0.4366
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0042 0.4366 0.4366
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.1035 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0042 0.4366 0.4366
Brugia malayi Nuclear hormone receptor-like 1 0.0042 0.4366 0.4366
Loa Loa (eye worm) hypothetical protein 0.0042 0.4366 0.4366
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.1035 0.5
Schistosoma mansoni thyroid hormone receptor 0.0042 0.4366 0.4366
Brugia malayi photoreceptor-specific nuclear receptor 0.0042 0.4366 0.4366
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0042 0.4366 0.4366
Echinococcus granulosus FTZ F1 alpha 0.0042 0.4366 0.4366
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0042 0.4366 0.4366
Echinococcus multilocularis thyroid hormone receptor alpha 0.0042 0.4366 0.4366
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.1035 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0042 0.4366 0.4366
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0042 0.4366 0.4366
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0042 0.4366 0.4366
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.1035 0.5
Schistosoma mansoni thyroid hormone receptor 0.0042 0.4366 0.4366
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.1035 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0042 0.4366 0.4366
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0042 0.4366 0.4366
Schistosoma mansoni tar DNA-binding protein 0.0068 1 1
Loa Loa (eye worm) RNA binding protein 0.0068 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1292 nM Inhibition of B-Raf V600E mutant-driven SK-MEL-28 cell proliferation after 72 hrs by CellTiter-Glo luminescent assay ChEMBL. 24900673

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24900673

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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