Detailed information for compound 1854128

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.903 | Formula: C23H20ClN7O3
  • H donors: 1 H acceptors: 6 LogP: 3.35 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc(nc1)NC(=O)[C@@H](Oc1ncnc2c1cnn2c1ccccc1Cl)COC(C)C
  • InChi: 1S/C23H20ClN7O3/c1-14(2)33-12-19(22(32)30-20-8-7-15(9-25)10-26-20)34-23-16-11-29-31(21(16)27-13-28-23)18-6-4-3-5-17(18)24/h3-8,10-11,13-14,19H,12H2,1-2H3,(H,26,30,32)/t19-/m0/s1
  • InChiKey: IHVCXYJVLKGINF-IBGZPJMESA-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 potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL No references
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
Leishmania donovani hexokinase, putative 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
Echinococcus granulosus hexokinase 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) hexokinase 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
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
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 major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma mansoni hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
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
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania major hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Toxoplasma gondii hexokinase 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
Entamoeba histolytica hexokinase 2 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
Plasmodium vivax hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi hexokinase, putative 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
Trypanosoma congolense 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
Echinococcus granulosus 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
Leishmania infantum hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Treponema pallidum hexokinase (hxk) Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania braziliensis hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
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
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
Cryptosporidium parvum 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 gambiense hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium berghei hexokinase, putative 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
Echinococcus granulosus 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 voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Theileria parva hexokinase, putative 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
Theileria parva 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
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
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Leishmania mexicana hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium yoelii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium falciparum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis 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 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
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
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
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
Leishmania mexicana hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium knowlesi hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma cruzi 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

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
Loa Loa (eye worm) hypothetical protein 0.0031 0.0007 0.0123
Leishmania major hexokinase, putative 0.0096 0.0562 0.5
Echinococcus multilocularis hexokinase 0.0096 0.0562 1
Echinococcus multilocularis hexokinase 0.0096 0.0562 1
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.046 0.3638 0.326
Onchocerca volvulus 0.0096 0.0562 1
Toxoplasma gondii cathepsin CPC2 0.046 0.3638 0.326
Trypanosoma brucei hexokinase 0.0096 0.0562 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0075 0.134
Loa Loa (eye worm) hypothetical protein 0.0031 0.0007 0.0123
Loa Loa (eye worm) hexokinase 0.0096 0.0562 1
Loa Loa (eye worm) hexokinase 0.0096 0.0562 1
Entamoeba histolytica hexokinase 2 0.0096 0.0562 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0752 0.611 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.0125 0.2225
Brugia malayi Hexokinase family protein 0.006 0.0259 0.4604
Echinococcus granulosus hexokinase 0.0096 0.0562 1
Echinococcus multilocularis hexokinase 0.0096 0.0562 1
Trypanosoma cruzi hexokinase, putative 0.0096 0.0562 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0303 0.5396
Brugia malayi hexokinase 0.0096 0.0562 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.1213 1 1
Brugia malayi Hexokinase family protein 0.0096 0.0562 1
Echinococcus granulosus hexokinase type 2 0.0096 0.0562 1
Echinococcus granulosus hexokinase 0.0096 0.0562 1
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.046 0.3638 0.326
Brugia malayi hexokinase type II 0.0031 0.0007 0.0123
Onchocerca volvulus 0.0096 0.0562 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.1213 1 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.1213 1 1
Toxoplasma gondii cathepsin CPC1 0.1213 1 1
Onchocerca volvulus 0.0096 0.0562 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.1213 1 1
Schistosoma mansoni hexokinase 0.0096 0.0562 0.0409
Leishmania major hexokinase, putative 0.0096 0.0562 0.5
Loa Loa (eye worm) hexokinase 0.006 0.0259 0.4604
Echinococcus granulosus hexokinase 0.0096 0.0562 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.0125 0.2225
Treponema pallidum hexokinase (hxk) 0.0096 0.0562 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.1213 1 1
Trypanosoma brucei hexokinase 0.0096 0.0562 0.5
Loa Loa (eye worm) hexokinase type II 0.0096 0.0562 1
Entamoeba histolytica hexokinase 1 0.0096 0.0562 0.5
Trypanosoma brucei hexokinase, putative 0.0096 0.0562 0.5
Echinococcus multilocularis hexokinase type 2 0.0096 0.0562 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.1213 1 1
Trypanosoma cruzi hexokinase, putative 0.0096 0.0562 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 6.5 Activity at glucokinase (unknown origin) ChEMBL. No reference
IC50 (binding) = 4.9 Inhibition of human ERG LITERATURE. 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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