Detailed information for compound 451371

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.405 | Formula: C17H16FN5OS
  • H donors: 3 H acceptors: 2 LogP: 2.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cccc(c1)NC(=O)c1cc(Sc2nccn2C)c(cc1N)F
  • InChi: 1S/C17H16FN5OS/c1-23-6-5-21-17(23)25-15-8-12(14(20)9-13(15)18)16(24)22-11-4-2-3-10(19)7-11/h2-9H,19-20H2,1H3,(H,22,24)
  • InChiKey: XZUOXUGTBFDKKR-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
Oryctolagus cuniculus Glycogen phosphorylase, muscle form Starlite/ChEMBL References
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
Cryptosporidium hominis glycogen phosphorylase 1 Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium parvum glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Plasmodium berghei hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Neospora caninum hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
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
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
Schistosoma japonicum Glycogen phosphorylase, brain form, putative Get druggable targets OG5_126999 All targets in OG5_126999
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
Plasmodium knowlesi 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
Giardia lamblia Glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
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
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
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
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Babesia bovis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Trypanosoma brucei 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
Brugia malayi carbohydrate phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Toxoplasma gondii 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
Treponema pallidum hexokinase (hxk) 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
Brugia malayi hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus 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
Leishmania mexicana hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
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 cruzi 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
Trypanosoma cruzi 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
Loa Loa (eye worm) hexokinase type II Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Onchocerca volvulus Glycogen phosphorylase homolog Get druggable targets OG5_126999 All targets in OG5_126999
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
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
Loa Loa (eye worm) glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis hexokinase 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 vivax hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Onchocerca volvulus 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
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Candida albicans glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Leishmania braziliensis hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium parvum hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica hexokinase 1 Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis Glycosyl transferase, family 35 Get druggable targets OG5_126999 All targets in OG5_126999
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
Chlamydia trachomatis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126743 All targets in OG5_126743
Theileria parva hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Leishmania donovani hexokinase, putative 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
Theileria parva hexokinase, putative Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Brugia malayi Hexokinase family protein Get druggable targets OG5_126743 All targets in OG5_126743
Echinococcus granulosus Glycosyl transferase family 35 Get druggable targets OG5_126999 All targets in OG5_126999
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
Schistosoma japonicum ko:K00844 hexokinase [EC2.7.1.1], putative Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium falciparum 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 %
Onchocerca volvulus Glycogen phosphorylase, muscle form   843 aa 840 aa 70.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hexokinase, putative 0.0096 0.1613 1
Schistosoma mansoni hexokinase 0.0096 0.1613 0.1555
Brugia malayi proprotein convertase 2 0.0065 0.0848 0.0848
Giardia lamblia Glycogen phosphorylase 0.013 0.2454 0.5
Schistosoma mansoni site-1 peptidase (S08 family) 0.0065 0.0848 0.0785
Entamoeba histolytica hexokinase 2 0.0096 0.1613 0.538
Echinococcus multilocularis tumor protein p63 0.0331 0.7387 0.7145
Loa Loa (eye worm) proprotein convertase 2 0.0065 0.0848 0.0848
Echinococcus granulosus glycogen phosphorylase 0.013 0.2454 0.1754
Loa Loa (eye worm) hypothetical protein 0.0049 0.0449 0.0449
Onchocerca volvulus 0.0096 0.1613 0.1227
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0065 0.0848 0.5
Brugia malayi Subtilase family protein 0.0065 0.0848 0.0848
Echinococcus multilocularis hexokinase 0.0096 0.1613 0.0836
Schistosoma mansoni site-1 peptidase (S08 family) 0.0437 1 1
Trypanosoma brucei hexokinase 0.0096 0.1613 1
Plasmodium falciparum hexokinase 0.0096 0.1613 1
Echinococcus multilocularis glycogen phosphorylase 0.013 0.2454 0.1754
Loa Loa (eye worm) hypothetical protein 0.0437 1 1
Echinococcus granulosus tumor protein p63 0.0331 0.7387 0.7145
Loa Loa (eye worm) subtilase 0.0065 0.0848 0.0848
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0065 0.0848 0.5
Echinococcus multilocularis hexokinase 0.0096 0.1613 0.0836
Echinococcus multilocularis geminin 0.0167 0.3356 0.274
Schistosoma mansoni glycogen phosphorylase 0.013 0.2454 0.2401
Brugia malayi hexokinase 0.0096 0.1613 0.1613
Leishmania major hexokinase, putative 0.0096 0.1613 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0065 0.0848 0.0785
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0065 0.0848 1
Echinococcus multilocularis membrane bound transcription factor site 1 0.0437 1 1
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0065 0.0848 0.0785
Schistosoma mansoni furin-1 (S08 family) 0.0065 0.0848 0.0785
Mycobacterium leprae Possible secreted protease 0.0065 0.0848 0.5
Echinococcus multilocularis Glycosyl transferase, family 35 0.013 0.2454 0.1754
Loa Loa (eye worm) hexokinase 0.0096 0.1613 0.1613
Schistosoma mansoni hypothetical protein 0.0167 0.3356 0.331
Entamoeba histolytica hexokinase 1 0.0096 0.1613 0.538
Onchocerca volvulus 0.006 0.0732 0.0306
Chlamydia trachomatis glycogen phosphorylase 0.013 0.2454 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.013 0.2454 0.2454
Brugia malayi endoprotease bli-4 precursor 0.0065 0.0848 0.0848
Toxoplasma gondii hexokinase 0.0096 0.1613 1
Brugia malayi carbohydrate phosphorylase 0.013 0.2454 0.2454
Echinococcus granulosus Glycosyl transferase family 35 0.013 0.2454 0.1754
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.2454 1
Brugia malayi Hexokinase family protein 0.0096 0.1613 0.1613
Plasmodium vivax hexokinase, putative 0.0096 0.1613 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0861 0.0861
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.2454 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0848 0.0848
Echinococcus granulosus membrane bound transcription factor site 1 0.0437 1 1
Onchocerca volvulus 0.0096 0.1613 0.1227
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0065 0.0848 1
Brugia malayi celfurPC protein 0.0065 0.0848 0.0848
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.2454 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0449 0.0449
Onchocerca volvulus Glycogen phosphorylase homolog 0.013 0.2454 0.2107
Echinococcus multilocularis hexokinase 0.0096 0.1613 0.0836
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0065 0.0848 1
Leishmania major hexokinase, putative 0.0096 0.1613 1
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.0065 0.0848 0.0848
Echinococcus multilocularis glycogen phosphorylase 0.013 0.2454 0.1754
Loa Loa (eye worm) hexokinase type II 0.0096 0.1613 0.1613
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0065 0.0848 1
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.2454 1
Onchocerca volvulus 0.0437 1 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0065 0.0848 0.0848
Schistosoma mansoni glycogen phosphorylase 0.0056 0.0634 0.0569
Loa Loa (eye worm) hypothetical protein 0.0048 0.0439 0.0439
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0065 0.0848 0.0785
Echinococcus granulosus hexokinase 0.0096 0.1613 0.0836
Loa Loa (eye worm) hexokinase 0.0096 0.1613 0.1613
Echinococcus multilocularis hexokinase type 2 0.0096 0.1613 0.0836
Schistosoma mansoni glycogen phosphorylase 0.013 0.2454 0.2401
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0065 0.0848 1
Loa Loa (eye worm) hexokinase 0.006 0.0732 0.0732
Trypanosoma brucei hexokinase, putative 0.0096 0.1613 1
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0439 0.0373
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0069 0.0069
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0065 0.0848 1
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0065 0.0848 1
Loa Loa (eye worm) endoprotease bli-4 0.0065 0.0848 0.0848
Schistosoma mansoni hypothetical protein 0.0167 0.3356 0.331
Treponema pallidum hexokinase (hxk) 0.0096 0.1613 0.5
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0065 0.0848 0.0785
Onchocerca volvulus 0.0096 0.1613 0.1227
Echinococcus granulosus hexokinase 0.0096 0.1613 0.0836
Brugia malayi Hexokinase family protein 0.006 0.0732 0.0732
Trypanosoma cruzi hexokinase, putative 0.0096 0.1613 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0449 0.0449
Onchocerca volvulus Hexokinase homolog 0.006 0.0732 0.0306
Trypanosoma brucei hexokinase 0.0096 0.1613 1
Echinococcus granulosus geminin 0.0167 0.3356 0.274
Echinococcus granulosus glycogen phosphorylase 0.013 0.2454 0.1754
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0449 0.0449
Loa Loa (eye worm) hypothetical protein 0.0033 0.0069 0.0069
Echinococcus granulosus hexokinase type 2 0.0096 0.1613 0.0836
Echinococcus granulosus hexokinase 0.0096 0.1613 0.0836

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 12.56 uM Activation of human glucokinase expressed in Escherichia coli BL21(DE3) by G6PDH-coupled spectrometry ChEMBL. 19758809
FC (binding) = 2.09 Activation of human glucokinase expressed in Escherichia coli BL21(DE3) at 10 uM by G6PDH-coupled spectrometry relative to untreated control ChEMBL. 19758809
IC50 (binding) = 2.68 uM Inhibition of rabbit muscle GPa ChEMBL. 17719791
IC50 (binding) = 2.68 uM Inhibition of rabbit muscle glycogen phosphorylase a assessed as glucose-1-phosphate release ChEMBL. 19758809

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

2 literature references were collected for this gene.

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