Detailed information for compound 339582

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.446 | Formula: C23H23N3O5
  • H donors: 2 H acceptors: 5 LogP: 3.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1cc(OCCc2ccncc2)cc(c1)C(=O)Nc1ccc(cn1)C(=O)O)C
  • InChi: 1S/C23H23N3O5/c1-15(2)31-20-12-18(22(27)26-21-4-3-17(14-25-21)23(28)29)11-19(13-20)30-10-7-16-5-8-24-9-6-16/h3-6,8-9,11-15H,7,10H2,1-2H3,(H,28,29)(H,25,26,27)
  • InChiKey: KXWMKIUMCNMERH-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 glucokinase (hexokinase 4) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Leishmania braziliensis hexokinase, putative 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
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 Glucokinase GLK1 (YCL040W) Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium knowlesi hexokinase, putative 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 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 infantum 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
Trypanosoma cruzi 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
Theileria parva 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 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
Plasmodium yoelii 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
Treponema pallidum hexokinase (hxk) 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 hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma mansoni 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 major 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
Toxoplasma gondii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana 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
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
Plasmodium falciparum 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
Loa Loa (eye worm) hexokinase type II 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
Leishmania donovani hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica hexokinase 2 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
Trypanosoma cruzi 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
Schistosoma japonicum ko:K00844 hexokinase [EC2.7.1.1], putative 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
Theileria parva 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
Cryptosporidium hominis hexokinase i 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Babesia bovis 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, 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
Trypanosoma congolense hexokinase 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
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
Brugia malayi Hexokinase family protein 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
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0421 1 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0122 0.2828 0.2777
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0421 1 1
Echinococcus multilocularis cpg binding protein 0.003 0.0616 0.0549
Onchocerca volvulus 0.0421 1 1
Loa Loa (eye worm) hexokinase 0.0096 0.2208 0.2119
Onchocerca volvulus 0.0421 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0421 1 1
Echinococcus multilocularis aldehyde reductase 0.0299 0.7075 0.7055
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0122 0.2828 0.0796
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0112 0.0041
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0122 0.2828 0.2749
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0421 1 1
Brugia malayi Hexokinase family protein 0.003 0.0616 0.0513
Loa Loa (eye worm) hypothetical protein 0.0031 0.0636 0.053
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0122 0.2828 0.2787
Loa Loa (eye worm) hexokinase 0.0096 0.2208 0.2119
Mycobacterium leprae Conserved hypothetical protein 0.0299 0.7075 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0421 1 1
Echinococcus multilocularis hexokinase 0.0096 0.2208 0.2152
Mycobacterium ulcerans oxidoreductase 0.0421 1 1
Loa Loa (eye worm) oxidoreductase 0.0421 1 1
Toxoplasma gondii hexokinase 0.0096 0.2208 0.1164
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0071 0.0071
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0122 0.2828 0.0796
Loa Loa (eye worm) hexokinase 0.003 0.0616 0.051
Toxoplasma gondii aldose reductase, putative 0.0421 1 1
Echinococcus multilocularis aldo keto reductase 0.0421 1 1
Onchocerca volvulus 0.0122 0.2828 0.2388
Echinococcus multilocularis aldo keto reductase 0.0421 1 1
Schistosoma mansoni aldo-keto reductase 0.0421 1 1
Echinococcus multilocularis dnaJ subfamily B 0.0401 0.951 0.9506
Schistosoma mansoni aldo-keto reductase 0.0421 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0122 0.2828 0.2777
Plasmodium falciparum aldehyde reductase, putative 0.0122 0.2828 1
Loa Loa (eye worm) oxidoreductase 0.0421 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0421 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0421 1 1
Onchocerca volvulus Hexokinase homolog 0.006 0.1349 0.0818
Trichomonas vaginalis aldo/keto reductase, putative 0.0421 1 1
Plasmodium vivax aldehyde reductase, putative 0.0122 0.2828 1
Schistosoma mansoni hexokinase 0.0096 0.2208 0.2208
Schistosoma mansoni hypothetical protein 0.0401 0.951 0.951
Entamoeba histolytica aldose reductase, putative 0.0421 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Trypanosoma brucei prostaglandin f synthase 0.0421 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0421 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0421 1 1
Onchocerca volvulus 0.0421 1 1
Giardia lamblia Aldose reductase 0.0421 1 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Onchocerca volvulus 0.0096 0.2208 0.173
Loa Loa (eye worm) oxidoreductase 0.0421 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0421 1 1
Brugia malayi Hexokinase family protein 0.006 0.1349 0.1253
Trichomonas vaginalis aldo-keto reductase, putative 0.0122 0.2828 0.2787
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Echinococcus granulosus cpg binding protein 0.003 0.0616 0.0549
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0421 1 1
Schistosoma mansoni cpg binding protein 0.003 0.0616 0.0616
Loa Loa (eye worm) hypothetical protein 0.0421 1 1
Schistosoma mansoni pol-related 0.0421 1 1
Entamoeba histolytica alcohol dehydrogenase, putative 0.0122 0.2828 0.0796
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0421 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Entamoeba histolytica aldose reductase, putative 0.0421 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0421 1 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.0578 0.0474
Loa Loa (eye worm) oxidoreductase 0.0421 1 1
Trypanosoma brucei aldo/keto reductase, putative 0.0122 0.2828 0.0796
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0421 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0122 0.2828 0.0796
Loa Loa (eye worm) hypothetical protein 0.0031 0.0636 0.053
Onchocerca volvulus 0.0096 0.2208 0.173
Loa Loa (eye worm) hypothetical protein 0.0066 0.1475 0.1378
Trichomonas vaginalis conserved hypothetical protein 0.0122 0.2828 0.2787
Loa Loa (eye worm) oxidoreductase 0.0421 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0421 1 1
Echinococcus granulosus aldo keto reductase 0.0421 1 1
Echinococcus multilocularis hexokinase type 2 0.0096 0.2208 0.2152
Loa Loa (eye worm) hexokinase type II 0.0096 0.2208 0.2119
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0421 1 1
Echinococcus granulosus aldo keto reductase 0.0421 1 1
Onchocerca volvulus 0.0421 1 1
Treponema pallidum hexokinase (hxk) 0.0096 0.2208 0.5
Echinococcus multilocularis aldo keto reductase 0.0421 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0122 0.2828 1
Echinococcus multilocularis hexokinase 0.0096 0.2208 0.2152
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0578 0.0471
Onchocerca volvulus 0.0096 0.2208 0.173
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0122 0.2828 0.2747
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0421 1 1
Echinococcus granulosus hypothetical protein 0.0421 1 1
Trypanosoma cruzi aldo-keto reductase 0.0421 1 1
Loa Loa (eye worm) hexokinase 0.006 0.1349 0.1251
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1334 0.1334
Onchocerca volvulus 0.006 0.1349 0.0818
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0421 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0122 0.2828 0.2787
Toxoplasma gondii aldo-keto reductase 0.0122 0.2828 0.1867
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0421 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0421 1 1
Brugia malayi hexokinase 0.0096 0.2208 0.2121
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0421 1 1
Onchocerca volvulus 0.0421 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0421 1 1
Echinococcus granulosus hexokinase type 2 0.0096 0.2208 0.2152
Leishmania major prostaglandin f synthase, putative 0.0421 1 1
Leishmania major aldo-keto reductase-like protein 0.0421 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0421 1 1
Schistosoma mansoni potassium channel beta 0.0122 0.2828 0.2828
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0122 0.2828 0.1867
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0421 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0122 0.2828 0.2787
Onchocerca volvulus 0.0421 1 1
Echinococcus multilocularis hexokinase 0.0096 0.2208 0.2152
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0421 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0421 1 1
Echinococcus granulosus aldo keto reductase 0.0421 1 1
Schistosoma mansoni cpg binding protein 0.003 0.0616 0.0616
Brugia malayi Hexokinase family protein 0.0096 0.2208 0.2121
Echinococcus granulosus hexokinase 0.0096 0.2208 0.2152
Echinococcus granulosus hexokinase 0.0096 0.2208 0.2152
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Echinococcus granulosus dnaJ subfamily B 0.0401 0.951 0.9506
Trypanosoma cruzi aldo/keto reductase, putative 0.0421 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0421 1 1
Echinococcus granulosus hexokinase 0.0096 0.2208 0.2152
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0421 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0122 0.2828 0.2777
Brugia malayi NADH-dependent xylose reductase 0.0122 0.2828 0.2749
Plasmodium falciparum aldo-keto reductase, putative 0.0122 0.2828 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0421 1 1
Schistosoma mansoni cpg binding protein 0.0028 0.0578 0.0578
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0421 1 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0122 0.2828 0.1867
Giardia lamblia Aldose reductase 0.0421 1 0.5
Entamoeba histolytica aldose reductase, putative 0.0421 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0421 1 1
Echinococcus multilocularis aldo keto reductase 0.0421 1 1
Brugia malayi hexokinase type II 0.0031 0.0636 0.0532
Trichomonas vaginalis aldo-keto reductase, putative 0.0421 1 1
Echinococcus granulosus aldehyde reductase 0.0299 0.7075 0.7055
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0421 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0421 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0112 0.0041

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 1.78 uM Potency in Glucokinase activation assay ChEMBL. 15808477
EC50 (binding) = 1.78 uM Potency in Glucokinase activation assay ChEMBL. 15808477

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

1 literature reference was collected for this gene.

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