Detailed information for compound 783107

Basic information

Technical information
  • TDR Targets ID: 783107
  • Name: ethyl 2-[(8-methyl-[1,2,4]triazolo[3,4-c]quin oxalin-4-yl)sulfanyl]acetate
  • MW: 302.352 | Formula: C14H14N4O2S
  • H donors: 0 H acceptors: 4 LogP: 3.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CSc1nc2ccc(cc2n2c1nnc2)C
  • InChi: 1S/C14H14N4O2S/c1-3-20-12(19)7-21-14-13-17-15-8-18(13)11-6-9(2)4-5-10(11)16-14/h4-6,8H,3,7H2,1-2H3
  • InChiKey: UHLMSLMYJNBZKI-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[(8-methyl-[1,2,4]triazolo[3,4-c]quinoxalin-4-yl)thio]acetic acid ethyl ester
  • ethyl 2-[(8-methyl-[1,2,4]triazolo[3,4-c]quinoxalin-4-yl)sulfanyl]ethanoate
  • ethyl [(8-methyl[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)thio]acetate
  • ZINC06701478
  • MLS000999625
  • SMR000498773

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hexokinase domain containing 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica hexokinase 2 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
Trypanosoma brucei 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
Onchocerca volvulus Get druggable targets OG5_126743 All targets in OG5_126743
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania major 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 multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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 gambiense 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
Plasmodium falciparum hexokinase 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
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
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126743 All targets in OG5_126743
Plasmodium berghei 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
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 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
Schistosoma japonicum ko:K00844 hexokinase [EC2.7.1.1], 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
Brugia malayi Hexokinase family protein Get druggable targets OG5_126743 All targets in OG5_126743
Leishmania donovani 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
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 major hexokinase, 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
Echinococcus multilocularis hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Babesia bovis 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
Plasmodium yoelii hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Cryptosporidium hominis hexokinase i Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma congolense hexokinase Get druggable targets OG5_126743 All targets in OG5_126743
Trypanosoma brucei 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
Plasmodium knowlesi 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trypanosoma cruzi 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
Theileria parva 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
Cryptosporidium parvum 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
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
Echinococcus multilocularis hexokinase 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 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
Loa Loa (eye worm) hexokinase type II 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Hexokinase family protein 0.006 0.1378 0.1378
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1368 0.1368
Plasmodium falciparum hexokinase 0.0096 0.3952 0.5
Brugia malayi Hexokinase family protein 0.0096 0.3952 0.3952
Trypanosoma brucei hexokinase 0.0096 0.3952 0.5
Leishmania major hexokinase, putative 0.0096 0.3952 0.5
Toxoplasma gondii hexokinase 0.0096 0.3952 0.5
Onchocerca volvulus 0.0096 0.3952 1
Plasmodium vivax hexokinase, putative 0.0096 0.3952 0.5
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Schistosoma mansoni hexokinase 0.0096 0.3952 1
Onchocerca volvulus 0.0096 0.3952 1
Trypanosoma cruzi hexokinase, putative 0.0096 0.3952 0.5
Echinococcus multilocularis muscleblind protein 0.018 1 1
Loa Loa (eye worm) hexokinase 0.0096 0.3952 0.3952
Trypanosoma brucei hexokinase 0.0096 0.3952 0.5
Trypanosoma brucei hexokinase, putative 0.0096 0.3952 0.5
Loa Loa (eye worm) hexokinase type II 0.0096 0.3952 0.3952
Leishmania major hexokinase, putative 0.0096 0.3952 0.5
Treponema pallidum hexokinase (hxk) 0.0096 0.3952 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1368 0.1368
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1368 0.1368
Loa Loa (eye worm) hypothetical protein 0.0066 0.1756 0.1756
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Echinococcus granulosus muscleblind protein 0.018 1 1
Brugia malayi hexokinase 0.0096 0.3952 0.3952
Entamoeba histolytica hexokinase 2 0.0096 0.3952 0.5
Loa Loa (eye worm) hexokinase 0.006 0.1378 0.1378
Loa Loa (eye worm) hexokinase 0.0096 0.3952 0.3952
Loa Loa (eye worm) hypothetical protein 0.006 0.1368 0.1368
Onchocerca volvulus 0.0096 0.3952 1
Trypanosoma cruzi hexokinase, putative 0.0096 0.3952 0.5
Entamoeba histolytica hexokinase 1 0.0096 0.3952 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9.55 uM PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190] ChEMBL. No reference
IC50 (functional) = 12.9 uM PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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