Detailed information for compound 1415543

Basic information

Technical information
  • TDR Targets ID: 1415543
  • Name: 7-[(3-chlorophenyl)methylsulfanyl]-3-methyl-[ 1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
  • MW: 324.809 | Formula: C12H9ClN4OS2
  • H donors: 0 H acceptors: 1 LogP: 3.34 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CSc1nn2c(s1)nnc(c2=O)C
  • InChi: 1S/C12H9ClN4OS2/c1-7-10(18)17-11(15-14-7)20-12(16-17)19-6-8-3-2-4-9(13)5-8/h2-5H,6H2,1H3
  • InChiKey: LYTZFYGVCIXOGQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-[(3-chlorophenyl)methylthio]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
  • 7-[(3-chlorobenzyl)thio]-3-methyl-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-4-one
  • MLS000624397
  • SMR000323705
  • ZINC04338864

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens growth factor, augmenter of liver regeneration Starlite/ChEMBL No references
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) hepatopoietin HPO2 Get druggable targets OG5_127535 All targets in OG5_127535
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium berghei FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum FAD-linked sulfhydryl oxidase ALR, putative Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Augmenter of liver regeneration Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis human hepatopoietin-like protein, putative Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium knowlesi FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major hypothetical protein, conserved 0.0041 0.014 0.0026
Echinococcus granulosus choline O acetyltransferase 0.0088 0.0626 0.1082
Echinococcus multilocularis choline O acetyltransferase 0.0088 0.0626 0.0589
Echinococcus granulosus carnitine O palmitoyltransferase 1 liver 0.0478 0.4728 1
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0041 0.014 0.0241
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0088 0.0626 1
Mycobacterium ulcerans pyruvate kinase 0.004 0.0128 0.5
Loa Loa (eye worm) hepatopoietin HPO2 0.0041 0.014 0.0168
Trypanosoma brucei carnitine O-palmitoyltransferase II, putative 0.0088 0.0626 1
Echinococcus multilocularis pyruvate kinase 0.004 0.0128 0.009
Onchocerca volvulus 0.0088 0.0626 0.4397
Trypanosoma cruzi carnitine O-palmitoyltransferase II, putative 0.0088 0.0626 0.1082
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0041 0.014 0.0026
Loa Loa (eye worm) choline O-acetyltransferase 0.0088 0.0626 0.0748
Onchocerca volvulus Huntingtin homolog 0.0148 0.126 1
Loa Loa (eye worm) choline/Carnitine O-acyltransferase 0.0088 0.0626 0.0748
Echinococcus multilocularis carnitine O palmitoyltransferase 1, liver 0.0478 0.4728 0.4707
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.0626 0.1082
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0088 0.0626 0.0604
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.0128 0.5
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0088 0.0626 0.1082
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0041 0.014 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.0128 0.0153
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.0626 0.1082
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0478 0.4728 1
Leishmania major carnitine/choline acetyltransferase, putative 0.0088 0.0626 0.1082
Leishmania major carnitine palmitoyltransferase-like protein 0.0088 0.0626 0.1082
Trypanosoma brucei carnitine O-palmitoyltransferase, putative 0.0088 0.0626 1
Toxoplasma gondii Erv1 / Alr family protein 0.0041 0.014 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.126 0.1507
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0824 0.8364 1
Loa Loa (eye worm) pyruvate kinase 0.004 0.0128 0.0153
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0478 0.4728 1
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0128 0.5
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0041 0.014 0.0102
Schistosoma mansoni choline o-acyltransferase 0.0088 0.0626 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.126 0.1507
Brugia malayi Choline O-acetyltransferase 0.0088 0.0626 0.0604
Brugia malayi Choline/Carnitine o-acyltransferase family protein 0.0088 0.0626 0.0604
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.0626 0.1082
Chlamydia trachomatis pyruvate kinase 0.004 0.0128 0.5
Schistosoma mansoni choline o-acyltransferase 0.0088 0.0626 1
Echinococcus multilocularis carnitine O palmitoyltransferase 2 0.0088 0.0626 0.0589
Brugia malayi hypothetical protein 0.0148 0.126 0.1374
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.0626 0.1082
Brugia malayi Augmenter of liver regeneration 0.0041 0.014 0.0015
Brugia malayi Choline O-acetyltransferase 0.0088 0.0626 0.0604
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.0128 0.5
Trypanosoma brucei carnitine O-acetyltransferase, putative 0.0088 0.0626 1
Toxoplasma gondii Erv1 / Alr family protein 0.0041 0.014 1
Entamoeba histolytica pyruvate kinase, putative 0.0028 0 0.5
Giardia lamblia Pyruvate kinase 0.004 0.0128 0.5
Onchocerca volvulus 0.0088 0.0626 0.4397
Loa Loa (eye worm) pyruvate kinase 0.004 0.0128 0.0153
Trypanosoma brucei hypothetical protein, conserved 0.0088 0.0626 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.126 1
Trypanosoma cruzi carnitine O-acetyltransferase, putative 0.0088 0.0626 0.1082
Loa Loa (eye worm) hypothetical protein 0.0088 0.0626 0.0748
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0041 0.014 0.0026
Trypanosoma cruzi choline/carnitine O-acyltransferase, putative 0.0088 0.0626 0.1082
Loa Loa (eye worm) hypothetical protein 0.0824 0.8364 1
Trypanosoma cruzi carnitine/choline acetyltransferase, putative 0.0088 0.0626 0.1082
Loa Loa (eye worm) hypothetical protein 0.004 0.0128 0.0153
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0041 0.014 0.0026
Loa Loa (eye worm) carnitine O-palmitoyltransferase I isoform 0.0088 0.0626 0.0748
Onchocerca volvulus 0.0088 0.0626 0.4397
Trypanosoma cruzi choline/carnitine O-acetyltransferase, putative 0.0088 0.0626 0.1082
Onchocerca volvulus 0.0088 0.0626 0.4397
Leishmania major choline/Carnitine o-acyltransferase-like protein 0.0478 0.4728 1
Echinococcus multilocularis pyruvate kinase 0.004 0.0128 0.009
Echinococcus granulosus carnitine O palmitoyltransferase 2 0.0088 0.0626 0.1082
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0041 0.014 0.0026
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.0128 0.5
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0041 0.014 1
Trypanosoma cruzi hypothetical protein, conserved 0.0088 0.0626 0.1082

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 0.175 uM PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] ChEMBL. No reference
Potency (functional) 2.0787 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 5.8584 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) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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