Detailed information for compound 1853378

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.867 | Formula: C21H19ClN6O3
  • H donors: 1 H acceptors: 5 LogP: 3.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC[C@@H](C(=O)Nc1ccc(cn1)C)Oc1ncnc2c1cnn2c1ccccc1Cl
  • InChi: 1S/C21H19ClN6O3/c1-13-7-8-18(23-9-13)27-20(29)17(11-30-2)31-21-14-10-26-28(19(14)24-12-25-21)16-6-4-3-5-15(16)22/h3-10,12,17H,11H2,1-2H3,(H,23,27,29)/t17-/m0/s1
  • InChiKey: JOUKVMFZBZNCCO-KRWDZBQOSA-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 glucokinase (hexokinase 4) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Toxoplasma gondii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase type 2 Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma mansoni hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma japonicum ko:K00844 hexokinase [EC2.7.1.1], putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium yoelii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Brugia malayi Hexokinase family protein Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania braziliensis hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Brugia malayi hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica hexokinase 2 Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Theileria parva hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania donovani hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Neospora caninum cDNA FLJ57348, highly similar to Homo sapiens hexokinase domain containing 1 (HKDC1), mRNA, related Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase type 2 Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica hexokinase 1 Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium vivax hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Theileria parva hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium parvum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Treponema pallidum hexokinase (hxk) Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei gambiense hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans similar to D.occidentalis hexokinase HXK which is able to phosphorylate glucose and fructose Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma congolense hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Babesia bovis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei gambiense hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hexokinase type II Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium knowlesi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Cryptosporidium hominis hexokinase i Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium falciparum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans one of four closely related hexokinase-like genes similar to P.angusta GLK1 and to S. cerevisiae Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hexokinase family protein glucokinase (hexokinase 4) 465 aa 470 aa 30.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0089 0.8563 0.8563
Trypanosoma brucei hexokinase 0.0096 1 0.5
Echinococcus multilocularis hexokinase type 2 0.0096 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0089 0.8563 0.8563
Brugia malayi photoreceptor-specific nuclear receptor 0.0089 0.8563 0.8563
Echinococcus multilocularis hexokinase 0.0096 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.3772 0.3772
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0089 0.8563 0.8563
Loa Loa (eye worm) hypothetical protein 0.0089 0.8563 0.8563
Echinococcus granulosus FTZ F1 alpha 0.0089 0.8563 0.8563
Echinococcus granulosus ecdysone induced protein 78C 0.0089 0.8563 0.8563
Onchocerca volvulus Bile acid receptor homolog 0.0089 0.8563 0.8031
Loa Loa (eye worm) hypothetical protein 0.0089 0.8563 0.8563
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0089 0.8563 0.8563
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0089 0.8563 0.8563
Toxoplasma gondii hexokinase 0.0096 1 0.5
Echinococcus granulosus hexokinase type 2 0.0096 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0089 0.8563 0.8563
Plasmodium falciparum hexokinase 0.0096 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0089 0.8563 0.8563
Treponema pallidum hexokinase (hxk) 0.0096 1 0.5
Brugia malayi ecdysteroid receptor 0.0089 0.8563 0.8563
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0089 0.8563 0.8563
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0089 0.8563 0.8563
Brugia malayi Steroid receptor seven-up type 2 0.0089 0.8563 0.8563
Schistosoma mansoni retinoic acid receptor RXR 0.0089 0.8563 0.8563
Echinococcus multilocularis FTZ F1 alpha 0.0089 0.8563 0.8563
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0089 0.8563 0.8563
Brugia malayi nuclear receptor NHR-88 0.0089 0.8563 0.8563
Trypanosoma brucei hexokinase 0.0096 1 0.5
Loa Loa (eye worm) hexokinase 0.0096 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0089 0.8563 0.8563
Brugia malayi Hexokinase family protein 0.0096 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0089 0.8563 0.8563
Loa Loa (eye worm) hexokinase 0.0096 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0089 0.8563 0.8563
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0089 0.8563 0.8563
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0089 0.8563 0.8563
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0089 0.8563 0.8563
Loa Loa (eye worm) steroid hormone receptor 0.0089 0.8563 0.8563
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0089 0.8563 0.8563
Schistosoma mansoni nuclear hormone receptor 0.0089 0.8563 0.8563
Schistosoma mansoni hexokinase 0.0096 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0089 0.8563 0.8563
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0089 0.8563 0.8563
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0089 0.8563 0.8031
Entamoeba histolytica hexokinase 1 0.0096 1 0.5
Schistosoma mansoni thyroid hormone receptor 0.0089 0.8563 0.8563
Onchocerca volvulus 0.0096 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0089 0.8563 0.8563
Trypanosoma cruzi hexokinase, putative 0.0096 1 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0089 0.8563 0.8563
Schistosoma mansoni thyroid hormone receptor 0.0089 0.8563 0.8563
Loa Loa (eye worm) hypothetical protein 0.0089 0.8563 0.8563
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0089 0.8563 0.8563
Brugia malayi Hexokinase family protein 0.006 0.27 0.27
Onchocerca volvulus 0.0096 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0089 0.8563 0.8563
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0089 0.8563 0.8563
Loa Loa (eye worm) hexokinase type II 0.0096 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0089 0.8563 0.8031
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0089 0.8563 0.8563
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0089 0.8563 0.8563
Echinococcus granulosus hexokinase 0.0096 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0089 0.8563 0.8563
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0089 0.8563 0.8563
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0089 0.8563 0.8563
Echinococcus granulosus hexokinase 0.0096 1 1
Echinococcus multilocularis hexokinase 0.0096 1 1
Leishmania major hexokinase, putative 0.0096 1 0.5
Echinococcus multilocularis hexokinase 0.0096 1 1
Leishmania major hexokinase, putative 0.0096 1 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0089 0.8563 0.8563
Brugia malayi Nuclear hormone receptor-like 1 0.0089 0.8563 0.8563
Loa Loa (eye worm) hypothetical protein 0.0089 0.8563 0.8563
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0089 0.8563 0.8563
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0089 0.8563 0.8563
Loa Loa (eye worm) hypothetical protein 0.0089 0.8563 0.8563
Loa Loa (eye worm) hypothetical protein 0.0089 0.8563 0.8563
Trypanosoma cruzi hexokinase, putative 0.0096 1 0.5
Echinococcus granulosus hexokinase 0.0096 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0089 0.8563 0.8563
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0089 0.8563 0.8563
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0089 0.8563 0.8563
Trypanosoma brucei hexokinase, putative 0.0096 1 0.5
Onchocerca volvulus 0.0089 0.8563 0.8031
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0089 0.8563 0.8563
Loa Loa (eye worm) hexokinase 0.006 0.27 0.27
Loa Loa (eye worm) hypothetical protein 0.0089 0.8563 0.8563
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0089 0.8563 0.8563
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0089 0.8563 0.8563
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0089 0.8563 0.8563
Brugia malayi steroid hormone receptor 0.0089 0.8563 0.8563
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0089 0.8563 0.8563
Plasmodium vivax hexokinase, putative 0.0096 1 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0089 0.8563 0.8563
Entamoeba histolytica hexokinase 2 0.0096 1 0.5
Onchocerca volvulus 0.0096 1 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.8563 0.8563
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0089 0.8563 0.8563
Schistosoma mansoni coup transcription factor 0.0089 0.8563 0.8563
Brugia malayi nuclear hormone receptor 0.0089 0.8563 0.8563
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0089 0.8563 0.8563

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 6.5 Activity at glucokinase (unknown origin) ChEMBL. No reference

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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