Detailed information for compound 1410556

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 203.224 | Formula: C8H5N5S
  • H donors: 0 H acceptors: 4 LogP: 1.43 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Sc1nnc2n1c1ccccc1nn2
  • InChi: 1S/C8H5N5S/c14-8-12-11-7-10-9-5-3-1-2-4-6(5)13(7)8/h1-4H,(H,12,14)
  • InChiKey: JWXIEVCLWJHLBS-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
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0146 0.0116
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0146 0.0116
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0724 1 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.2099 0.2098
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0571 0.0542
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0722 0.0661
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0571 0.0542
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.0076 0.0722 0.0661
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0146 0.0116
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0571 0.0549
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.2099 0.2211
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.0307 0.0278
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0689 0.9495 1
Trichomonas vaginalis glucosylceramidase, putative 0.0524 0.7134 0.5907
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0146 0.0116
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.4685 0.5
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0076 0.0722 0.0627
Trichomonas vaginalis glucosylceramidase, putative 0.0524 0.7134 0.5907
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0724 1 1
Echinococcus multilocularis GPCR, family 2 0.0047 0.0307 0.0278
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0248 0.3176 0.3249
Loa Loa (eye worm) RNA binding protein 0.0066 0.0571 0.0549
Loa Loa (eye worm) hypothetical protein 0.045 0.6079 0.607
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0724 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.2213 0.2195
Trichomonas vaginalis glucosylceramidase, putative 0.0344 0.4553 0.1433
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4685 0.1661
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0571 0.0542
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0724 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4685 0.1661
Trichomonas vaginalis glucosylceramidase, putative 0.0344 0.4553 0.1433
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0076 0.0722 0.0722
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0524 0.7134 0.7127
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0076 0.0722 0.0701
Brugia malayi Calcitonin receptor-like protein seb-1 0.015 0.1771 0.1746
Schistosoma mansoni hypothetical protein 0.0102 0.1093 0.1066
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.4685 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0066 0.0066
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0689 0.9495 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.0307 0.0285
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4685 0.1661
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0524 0.7134 0.7125
Trichomonas vaginalis glucosylceramidase, putative 0.0524 0.7134 0.5907
Brugia malayi RNA binding protein 0.0066 0.0571 0.0542
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0571 0.0542
Trichomonas vaginalis glucosylceramidase, putative 0.0344 0.4553 0.1433
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0146 0.0116
Brugia malayi Latrophilin receptor protein 2 0.0047 0.0307 0.0278
Loa Loa (eye worm) hypothetical protein 0.0036 0.0146 0.0123
Trichomonas vaginalis glucosylceramidase, putative 0.0344 0.4553 0.1433
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0066 0.0066
Onchocerca volvulus 0.0036 0.0146 0.0256
Onchocerca volvulus 0.0286 0.3727 0.8172
Echinococcus granulosus tar DNA binding protein 0.0066 0.0571 0.0542
Echinococcus granulosus GPCR family 2 0.0047 0.0307 0.0278
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0211 0.2656 0.2607
Schistosoma mansoni hypothetical protein 0.0047 0.0307 0.0278
Schistosoma mansoni hypothetical protein 0.0047 0.0307 0.0278
Mycobacterium ulcerans transcriptional regulator NrdR 0.0035 0.0135 0.0142
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0146 0.0081
Loa Loa (eye worm) hypothetical protein 0.003 0.0066 0.0043
Onchocerca volvulus Glucosylceramidase homolog 0.0344 0.4553 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0724 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0524 0.7134 0.5907
Brugia malayi ribonucleotide reductase 2 0.0076 0.0722 0.0694
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0724 1 1
Schistosoma mansoni hypothetical protein 0.0047 0.0307 0.0278
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0348 0.4615 0.4599
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0724 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0722 0.0722
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4685 0.1661
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0571 0.0542
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0076 0.0722 0.0595
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0724 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0689 0.9495 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.003 0.0007
Trichomonas vaginalis glucosylceramidase, putative 0.0344 0.4553 0.1433
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0724 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4685 0.1661
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0066 0.0066
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.0307 0.0278
Brugia malayi TAR-binding protein 0.0066 0.0571 0.0542
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.4685 0.4271
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0722 0.0661
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0076 0.0722 0.0694
Echinococcus multilocularis muscleblind protein 0.018 0.2213 0.219
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.1093 0.1066
Brugia malayi Pre-SET motif family protein 0.0251 0.3229 0.3209
Trichomonas vaginalis glucosylceramidase, putative 0.0524 0.7134 0.5907
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0689 0.9495 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0146 0.0146
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0722 0.0722
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0146 0.0116
Echinococcus multilocularis neuropeptide receptor A26 0.048 0.6501 0.6491
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0135 0.0142
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4685 0.1661
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0076 0.0722 0.0694
Trichomonas vaginalis glucosylceramidase, putative 0.0362 0.4819 0.1893
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0724 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.003 0.0007
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0076 0.0722 0.0722
Echinococcus granulosus neuropeptide receptor A26 0.048 0.6501 0.6491
Trichomonas vaginalis glucosylceramidase, putative 0.0524 0.7134 0.5907
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0076 0.0722 0.0694
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0127 0.0097
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4685 0.1661
Schistosoma mansoni microtubule-associated protein tau 0.0716 0.9884 0.9884
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0066 0.0066
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.0307 0.0285
Brugia malayi hypothetical protein 0.003 0.0066 0.0035
Brugia malayi Muscleblind-like protein 0.018 0.2213 0.219
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0724 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.2213 0.2195
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3229 0.3214
Schistosoma mansoni hypothetical protein 0.0169 0.2053 0.2028
Echinococcus granulosus muscleblind protein 0.018 0.2213 0.219
Echinococcus multilocularis microtubule associated protein 2 0.0716 0.9884 0.9884
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0076 0.0722 0.0627
Schistosoma mansoni hypothetical protein 0.0169 0.2053 0.2028
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0348 0.4615 0.4599
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0076 0.0722 0.0722
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0571 0.0542
Schistosoma mansoni hypothetical protein 0.0047 0.0307 0.0278
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0722 0.0661
Echinococcus multilocularis geminin 0.0169 0.2053 0.2028
Echinococcus granulosus neuropeptide s receptor 0.048 0.6501 0.6491
Loa Loa (eye worm) hypothetical protein 0.0102 0.1093 0.1073
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4685 0.1661
Trichomonas vaginalis glucosylceramidase, putative 0.0362 0.4819 0.1893
Echinococcus multilocularis muscleblind protein 1 0.018 0.2213 0.219
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0722 0.0661
Echinococcus granulosus microtubule associated protein 2 0.0716 0.9884 0.9884
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0146 0.0116
Trichomonas vaginalis glucosylceramidase, putative 0.0344 0.4553 0.1433
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.4685 0.5
Brugia malayi Pre-SET motif family protein 0.0036 0.0146 0.0116
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.0307 0.0278
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.045 0.6079 0.6067
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0724 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0344 0.4553 0.1433
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0571 0.0542
Echinococcus granulosus geminin 0.0169 0.2053 0.2028
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0076 0.0722 0.0722
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.2099 0.2211
Echinococcus multilocularis neuropeptide s receptor 0.048 0.6501 0.6491
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0571 0.0549
Loa Loa (eye worm) intermediate filament protein 0.0028 0.003 0.0007
Loa Loa (eye worm) pigment dispersing factor receptor c 0.015 0.1771 0.1752
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0689 0.9495 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % Inhibition of His-tagged recombinant human IDO1 expressed in Escherichia coli using tryptophan as substrate at 200 uM by spectrophotometric analysis ChEMBL. 22112538
Potency (functional) 0.4467 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5012 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (binding) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7407 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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

1 literature reference was collected for this gene.

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