Detailed information for compound 987253

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.419 | Formula: C13H13N7OS2
  • H donors: 2 H acceptors: 5 LogP: 2.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nsc(n1)NC(=O)c1cc(ccc1N)Sc1nncn1C
  • InChi: 1S/C13H13N7OS2/c1-7-16-12(23-19-7)17-11(21)9-5-8(3-4-10(9)14)22-13-18-15-6-20(13)2/h3-6H,14H2,1-2H3,(H,16,17,19,21)
  • InChiKey: AZMDKDLMECFFMX-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 glucokinase (hexokinase 4) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Brugia malayi Hexokinase family protein 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 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 berghei 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 congolense hexokinase 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 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
Cryptosporidium hominis hexokinase i Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis 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
Schistosoma japonicum ko:K00844 hexokinase [EC2.7.1.1], putative 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
Entamoeba histolytica hexokinase 2 Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium yoelii 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
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
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
Plasmodium vivax 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
Trypanosoma brucei hexokinase 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
Entamoeba histolytica hexokinase 1 Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Brugia malayi hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Babesia bovis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus 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 cruzi 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
Theileria parva 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
Onchocerca volvulus 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 brucei gambiense 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
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 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 Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania donovani 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
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 braziliensis hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania mexicana 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
Echinococcus granulosus hexokinase type 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
Theileria parva 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
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
Loa Loa (eye worm) hypothetical 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
Loa Loa (eye worm) hypothetical protein 0.0066 0.4944 0.4944
Mycobacterium leprae putative cytochrome p450 0.0036 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0036 0 0.5
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0036 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0036 0 0.5
Echinococcus multilocularis hexokinase 0.0096 1 1
Trypanosoma cruzi hexokinase, putative 0.0096 1 1
Brugia malayi Hexokinase family protein 0.006 0.4074 0.4074
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0036 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0036 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0036 0 0.5
Loa Loa (eye worm) hexokinase 0.0096 1 1
Echinococcus granulosus hexokinase type 2 0.0096 1 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0036 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0036 0 0.5
Onchocerca volvulus 0.0096 1 1
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0036 0 0.5
Leishmania major hexokinase, putative 0.0096 1 1
Trypanosoma brucei hexokinase, putative 0.0096 1 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0036 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0036 0 0.5
Loa Loa (eye worm) hexokinase 0.0096 1 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0036 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0036 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0036 0 0.5
Leishmania major hexokinase, putative 0.0096 1 1
Toxoplasma gondii hexokinase 0.0096 1 1
Brugia malayi Hexokinase family protein 0.0096 1 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0036 0 0.5
Onchocerca volvulus 0.0096 1 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0036 0 0.5
Loa Loa (eye worm) hexokinase type II 0.0096 1 1
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0036 0 0.5
Onchocerca volvulus 0.0096 1 1
Entamoeba histolytica hexokinase 1 0.0096 1 0.5
Trypanosoma brucei hexokinase 0.0096 1 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0036 0 0.5
Echinococcus multilocularis hexokinase type 2 0.0096 1 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0036 0 0.5
Trypanosoma cruzi hexokinase, putative 0.0096 1 1
Echinococcus granulosus hexokinase 0.0096 1 1
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0036 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0036 0 0.5
Schistosoma mansoni hexokinase 0.0096 1 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0036 0 0.5
Entamoeba histolytica hexokinase 2 0.0096 1 0.5
Echinococcus granulosus hexokinase 0.0096 1 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0036 0 0.5
Echinococcus multilocularis hexokinase 0.0096 1 1
Trypanosoma brucei hexokinase 0.0096 1 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0036 0 0.5
Echinococcus multilocularis hexokinase 0.0096 1 1
Plasmodium vivax hexokinase, putative 0.0096 1 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0036 0 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0036 0 0.5
Echinococcus granulosus hexokinase 0.0096 1 1
Treponema pallidum hexokinase (hxk) 0.0096 1 0.5
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0036 0 0.5
Plasmodium falciparum hexokinase 0.0096 1 0.5
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0036 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0036 0 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0036 0 0.5
Loa Loa (eye worm) hexokinase 0.006 0.4074 0.4074

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.18 uM Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose ChEMBL. 19188063
EC50 (binding) = 0.64 uM Activation of human glucokinase by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose ChEMBL. 19188063
FC (binding) = 1.6 Activation of human glucokinase assessed as maximal response by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose relative to control ChEMBL. 19188063
FC (binding) = 8 Activation of human glucokinase assessed as maximal response by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose relative to control ChEMBL. 19188063

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.