Detailed information for compound 1843859

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 809.321 | Formula: C29H12Cl2F6N4O13
  • H donors: 1 H acceptors: 10 LogP: 8.5 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1CC(Oc2c1c(O)cc(c2)Oc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])c1ccc(cc1)Oc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-]
  • InChi: 1S/C29H12Cl2F6N4O13/c30-22-13(28(32,33)34)7-15(38(44)45)26(24(22)40(48)49)52-11-3-1-10(2-4-11)19-9-18(43)21-17(42)5-12(6-20(21)54-19)53-27-16(39(46)47)8-14(29(35,36)37)23(31)25(27)41(50)51/h1-8,19,42H,9H2
  • InChiKey: PQQWNGBULDOTTM-UHFFFAOYSA-N  


Substructure search Similarity search

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 kinesin family member 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium yoelii Kinesin motor domain, putative Get druggable targets OG5_128460 All targets in OG5_128460
Entamoeba histolytica kinesin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Loa Loa (eye worm) kinesin-like protein KLP2 Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium parvum kinesin-like boursin, putative Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus granulosus kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma mansoni kinesin eg-5 Get druggable targets OG5_128460 All targets in OG5_128460
Giardia lamblia Kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Toxoplasma gondii kinesin motor domain-containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Neospora caninum hypothetical protein Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium falciparum kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Brugia malayi Kinesin motor domain containing protein Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Cryptosporidium hominis kinesin-like boursin Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium knowlesi kinesin-5, putative Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium vivax kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Schistosoma japonicum ko:K10398 kinesin family member 11, putative Get druggable targets OG5_128460 All targets in OG5_128460
Candida albicans kinesin motor domain protein similar to S. cerevisiae KIP1 (YBL063W) microtubule motor complex protein Get druggable targets OG5_128460 All targets in OG5_128460
Echinococcus multilocularis kinesin family 1 Get druggable targets OG5_128460 All targets in OG5_128460
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
Onchocerca volvulus Protein ultraspiracle homolog 0.165 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.165 1 1
Onchocerca volvulus Bile acid receptor homolog 0.165 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.165 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0778 0.3924 0.3785
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.165 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.165 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0778 0.3924 0.3785
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.165 1 1
Brugia malayi nuclear receptor NHR-88 0.165 1 1
Loa Loa (eye worm) hypothetical protein 0.165 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.165 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0778 0.3924 0.3785
Echinococcus granulosus Nuclear hormone receptor HR96 0.0778 0.3924 0.3785
Loa Loa (eye worm) hypothetical protein 0.0872 0.4575 0.1071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.165 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.165 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.165 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.165 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.165 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0872 0.4575 0.4575
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.165 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.165 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.165 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.165 1 1
Echinococcus multilocularis FTZ F1 alpha 0.165 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.165 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.165 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.165 1 1
Loa Loa (eye worm) hypothetical protein 0.165 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0872 0.4575 0.445
Loa Loa (eye worm) hypothetical protein 0.0872 0.4575 0.1071
Schistosoma mansoni nuclear receptor 0.0778 0.3924 0.3924
Echinococcus multilocularis nuclear receptor nhr 48 0.0778 0.3924 0.3785
Echinococcus granulosus thyroid hormone receptor alpha 0.0778 0.3924 0.3785
Loa Loa (eye worm) steroid hormone receptor 0.165 1 1
Loa Loa (eye worm) hypothetical protein 0.165 1 1
Loa Loa (eye worm) hypothetical protein 0.0872 0.4575 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-25 0.165 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.165 1 1
Brugia malayi Steroid receptor seven-up type 2 0.165 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0778 0.3924 0.3785
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0872 0.4575 0.4575
Loa Loa (eye worm) hypothetical protein 0.165 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0778 0.3924 0.3924
Schistosoma mansoni coup transcription factor 0.165 1 1
Onchocerca volvulus 0.165 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0778 0.3924 0.3785
Brugia malayi Nuclear hormone receptor-like 1 0.0872 0.4575 0.1071
Echinococcus granulosus ecdysone induced protein 78C 0.165 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.165 1 1
Brugia malayi hypothetical protein 0.0872 0.4575 0.1071
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.165 1 1
Schistosoma mansoni zinc finger protein 0.0778 0.3924 0.3924
Echinococcus granulosus nuclear receptor 2DBD gamma 0.165 1 1
Echinococcus granulosus FTZ F1 alpha 0.165 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.165 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.165 1 1
Brugia malayi hypothetical protein 0.0872 0.4575 0.1071
Brugia malayi Nuclear hormone receptor family member nhr-41 0.165 1 1
Schistosoma mansoni nuclear receptor 0.0778 0.3924 0.3924
Schistosoma mansoni nuclear hormone receptor 0.0778 0.3924 0.3924
Loa Loa (eye worm) hypothetical protein 0.165 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.165 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.165 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.165 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.165 1 1
Brugia malayi steroid hormone receptor 0.165 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0778 0.3924 0.3785
Brugia malayi photoreceptor-specific nuclear receptor 0.165 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.165 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0778 0.3924 0.3924
Brugia malayi nuclear hormone receptor 0.165 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0872 0.4575 0.1071
Echinococcus granulosus retinoic acid receptor rxr beta a 0.165 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.165 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.165 1 1
Loa Loa (eye worm) hypothetical protein 0.0872 0.4575 0.1071
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0778 0.3924 0.3924
Schistosoma mansoni nuclear hormone receptor 0.165 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0872 0.4575 0.1071
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.165 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.165 1 1
Brugia malayi nuclear receptor RXR 0.0872 0.4575 0.1071
Loa Loa (eye worm) hypothetical protein 0.0872 0.4575 0.1071
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.165 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.165 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.165 1 1
Loa Loa (eye worm) hypothetical protein 0.165 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.165 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0872 0.4575 0.445
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0778 0.3924 0.3785
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.165 1 1
Schistosoma mansoni thyroid hormone receptor 0.165 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.165 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.165 1 1
Loa Loa (eye worm) hypothetical protein 0.165 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0778 0.3924 0.3785
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0778 0.3924 0.3785
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.165 1 1
Schistosoma mansoni thyroid hormone receptor 0.165 1 1
Schistosoma mansoni nuclear hormone receptor 0.0778 0.3924 0.3924
Brugia malayi Nuclear hormone receptor family member nhr-25 0.165 1 1
Loa Loa (eye worm) hypothetical protein 0.165 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.165 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.052 uM Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay ChEMBL. 24184776
IC50 (functional) = 7.8 uM Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay ChEMBL. 24184776

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24184776

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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