Detailed information for compound 1843844

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.327 | Formula: C22H11F3N2O8
  • H donors: 1 H acceptors: 6 LogP: 5.45 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc(cc2c1c(=O)cc(o2)c1ccccc1)Oc1c(cc(cc1C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]
  • InChi: 1S/C22H11F3N2O8/c23-22(24,25)14-6-12(26(30)31)7-15(27(32)33)21(14)34-13-8-16(28)20-17(29)10-18(35-19(20)9-13)11-4-2-1-3-5-11/h1-10,28H
  • InChiKey: FCLGCLVNVTWFFO-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 kinesin family member 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 knowlesi kinesin-5, putative 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
Schistosoma japonicum ko:K10398 kinesin family member 11, putative 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
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
Plasmodium berghei kinesin-5, putative 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
Echinococcus granulosus kinesin family 1 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
Entamoeba histolytica kinesin, 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
Schistosoma mansoni kinesin eg-5 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
Loa Loa (eye worm) kinesin-like protein KLP2 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium falciparum kinesin-5 Get druggable targets OG5_128460 All targets in OG5_128460
Plasmodium vivax kinesin-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

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 fibroblast growth factor receptor 4 0.0203 0.8146 0.8146
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0014 0.0233 0.0277
Loa Loa (eye worm) hypothetical protein 0.0014 0.0233 0.0277
Echinococcus granulosus roundabout 2 0.0014 0.0233 0.0233
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0014 0.0233 0.0277
Echinococcus granulosus hemicentin 1 0.0014 0.0233 0.0233
Giardia lamblia Kinesin-5 0.0032 0.1001 0.5
Echinococcus multilocularis tyrosine protein kinase otk 0.0014 0.0233 0.0233
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0233 0.0196
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0233 0.0196
Plasmodium vivax kinesin-5 0.0032 0.1001 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0233 0.0277
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0233 0.0196
Echinococcus granulosus roundabout 2 0.0014 0.0233 0.0233
Echinococcus multilocularis hemicentin 1 0.0014 0.0233 0.0233
Echinococcus multilocularis hemicentin 1 0.0014 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0014 0.0233 0.0277
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0014 0.0233 0.0277
Echinococcus granulosus contactin 0.0014 0.0233 0.0233
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0233 0.0196
Echinococcus multilocularis peroxidasin 0.0014 0.0233 0.0233
Echinococcus multilocularis kinesin family 1 0.0247 1 1
Echinococcus multilocularis neuroglian 0.0014 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0014 0.0233 0.0277
Echinococcus multilocularis roundabout 2 0.0014 0.0233 0.0233
Echinococcus granulosus roundabout 2 0.0014 0.0233 0.0233
Echinococcus granulosus lachesin 0.0014 0.0233 0.0233
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0014 0.0233 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0032 0.1001 0.1191
Loa Loa (eye worm) TK/KIN16 protein kinase 0.001 0.007 0.0083
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0014 0.0233 0.0233
Echinococcus multilocularis roundabout 2 0.0014 0.0233 0.0233
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0014 0.0233 0.0277
Schistosoma mansoni kinesin eg-5 0.0032 0.1001 0.0911
Echinococcus granulosus peroxidasin 0.0014 0.0233 0.0233
Loa Loa (eye worm) TK protein kinase 0.0209 0.8399 1
Schistosoma mansoni hypothetical protein 0.0215 0.8656 1
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0203 0.8146 0.8146
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0014 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0014 0.0233 0.0277
Brugia malayi Kinesin motor domain containing protein 0.0032 0.1001 0.1117
Toxoplasma gondii kinesin motor domain-containing protein 0.0032 0.1001 0.5
Schistosoma mansoni tyrosine kinase 0.0203 0.8146 0.9394
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0233 0.0196
Echinococcus granulosus neuroglian 0.0014 0.0233 0.0233
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0014 0.0233 0.0233
Brugia malayi Peroxidasin 0.0014 0.0233 0.0196
Echinococcus multilocularis neurotracting:lsamp:neurotrimin:obcam 0.0014 0.0233 0.0233
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0203 0.8146 0.8146
Echinococcus granulosus tyrosine protein kinase otk 0.0014 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0014 0.0233 0.0277
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0014 0.0233 0.0233
Brugia malayi Immunoglobulin I-set domain containing protein 0.0209 0.8399 1
Echinococcus multilocularis lachesin 0.0014 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0014 0.0233 0.0277
Brugia malayi Prion-like- 0.0014 0.0233 0.0196
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0014 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0014 0.0233 0.0277
Schistosoma mansoni tyrosine kinase 0.0016 0.0323 0.0107
Loa Loa (eye worm) hypothetical protein 0.0014 0.0233 0.0277
Entamoeba histolytica kinesin, putative 0.0032 0.1001 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0233 0.0196
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0203 0.8146 0.8146
Loa Loa (eye worm) hypothetical protein 0.0014 0.0233 0.0277
Plasmodium falciparum kinesin-5 0.0032 0.1001 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0233 0.0196
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0233 0.0196
Brugia malayi Immunoglobulin I-set domain containing protein 0.0014 0.0233 0.0196
Echinococcus multilocularis roundabout 2 0.0014 0.0233 0.0233

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.122 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) = 14.8 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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