Detailed information for compound 1718773

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 573.611 | Formula: C31H30F3N7O
  • H donors: 2 H acceptors: 3 LogP: 4.87 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)n1nnc(c1)c1ccc2c(c1)cc[nH]2)C
  • InChi: 1S/C31H30F3N7O/c1-20-3-4-23(16-29(20)41-19-28(37-38-41)21-6-8-27-22(15-21)9-10-35-27)30(42)36-25-7-5-24(26(17-25)31(32,33)34)18-40-13-11-39(2)12-14-40/h3-10,15-17,19,35H,11-14,18H2,1-2H3,(H,36,42)
  • InChiKey: SPWAAJJVMPKJIU-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breakpoint cluster region Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis active breakpoint cluster region Get druggable targets OG5_131841 All targets in OG5_131841
Echinococcus granulosus active breakpoint cluster region Get druggable targets OG5_131841 All targets in OG5_131841

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
Echinococcus granulosus ecdysone induced protein 78C 0.024 0.4059 0.7931
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.024 0.4059 0.7931
Brugia malayi Nuclear hormone receptor family member nhr-25 0.024 0.4059 0.3858
Loa Loa (eye worm) hypothetical protein 0.024 0.4059 0.3858
Brugia malayi nuclear receptor NHR-88 0.024 0.4059 0.3858
Echinococcus multilocularis thyroid hormone receptor alpha 0.024 0.4059 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.024 0.4059 1
Loa Loa (eye worm) hypothetical protein 0.024 0.4059 0.3858
Brugia malayi Nuclear hormone receptor family member nhr-3 0.024 0.4059 0.3858
Brugia malayi Nuclear hormone receptor family member nhr-25 0.024 0.4059 0.3858
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.024 0.4059 0.3858
Schistosoma mansoni RAR-like nuclear receptor 0.024 0.4059 1
Loa Loa (eye worm) hypothetical protein 0.024 0.4059 0.3858
Loa Loa (eye worm) hypothetical protein 0.024 0.4059 0.3858
Loa Loa (eye worm) hypothetical protein 0.024 0.4059 0.3858
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.024 0.4059 0.7931
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.024 0.4059 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.024 0.4059 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.024 0.4059 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.024 0.4059 0.3858
Brugia malayi Nuclear hormone receptor-like 1 0.024 0.4059 0.3858
Echinococcus granulosus retinoic acid receptor rxr beta a 0.024 0.4059 0.7931
Loa Loa (eye worm) hypothetical protein 0.0414 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.024 0.4059 1
Onchocerca volvulus Bile acid receptor homolog 0.0414 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.024 0.4059 1
Schistosoma mansoni retinoic acid receptor RXR 0.024 0.4059 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.024 0.4059 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.024 0.4059 1
Brugia malayi steroid hormone receptor 0.0403 0.9608 0.9594
Brugia malayi Nuclear hormone receptor family member nhr-31 0.024 0.4059 0.3858
Echinococcus multilocularis ecdysone induced protein 78C 0.024 0.4059 1
Schistosoma mansoni coup transcription factor 0.024 0.4059 1
Brugia malayi photoreceptor-specific nuclear receptor 0.024 0.4059 0.3858
Schistosoma mansoni nuclear hormone receptor 0.024 0.4059 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0131 0.0328 0.0641
Brugia malayi Steroid receptor seven-up type 2 0.024 0.4059 0.3858
Schistosoma mansoni thyroid hormone receptor 0.024 0.4059 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.024 0.4059 1
Brugia malayi nuclear hormone receptor 0.024 0.4059 0.3858
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.024 0.4059 0.7931
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.024 0.4059 0.3858
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.024 0.4059 0.3858
Loa Loa (eye worm) hypothetical protein 0.024 0.4059 0.3858
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.024 0.4059 0.7931
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.024 0.4059 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.024 0.4059 0.3858
Echinococcus granulosus nuclear receptor 2DBD gamma 0.024 0.4059 0.7931
Brugia malayi Nuclear hormone receptor family member nhr-14 0.024 0.4059 0.3858
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.024 0.4059 0.3858
Loa Loa (eye worm) steroid hormone receptor 0.0403 0.9608 0.9594
Brugia malayi Nuclear hormone receptor family member nhr-40 0.024 0.4059 0.3858
Brugia malayi Nuclear hormone receptor family member nhr-41 0.024 0.4059 0.3858
Schistosoma mansoni thyroid hormone receptor 0.024 0.4059 1
Loa Loa (eye worm) hypothetical protein 0.024 0.4059 0.3858
Echinococcus granulosus thyroid hormone receptor alpha 0.0271 0.5118 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.024 0.4059 0.3858
Brugia malayi Nuclear hormone receptor family member nhr-1 0.024 0.4059 0.3858
Brugia malayi Nuclear hormone receptor family member nhr-19 0.024 0.4059 0.3858
Brugia malayi Nuclear hormone receptor family member nhr-19 0.024 0.4059 0.3858
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.024 0.4059 0.3858
Echinococcus granulosus nuclear receptor 2DBD gamma 0.024 0.4059 0.7931
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.024 0.4059 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.024 0.4059 0.3858
Schistosoma mansoni retinoid-x-receptor (RXR) 0.024 0.4059 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0131 0.0328 0.0808
Echinococcus granulosus FTZ F1 alpha 0.024 0.4059 0.7931
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.024 0.4059 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.024 0.4059 0.3858
Echinococcus multilocularis FTZ F1 alpha 0.024 0.4059 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 302 nM Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by FRET-based Z'-Lyte assay ChEMBL. 23088644
IC50 (functional) = 800 nM Antiproliferative activity against imatinib-resistant human K562 cells expressing Bcr-Abl Q252H mutant after 72 hrs by CCK-8 assay ChEMBL. 23088644

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23088644

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

1 literature reference was collected for this gene.

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