Detailed information for compound 1339405

Basic information

Technical information
  • TDR Targets ID: 1339405
  • Name: STOCK3S-72996
  • MW: 356.483 | Formula: C14H16N2O3S3
  • H donors: 1 H acceptors: 4 LogP: 3.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nc(SCC(=O)O)c2c(n1)sc1c2CC(OC1)(C)C
  • InChi: 1S/C14H16N2O3S3/c1-14(2)4-7-8(5-19-14)22-12-10(7)11(21-6-9(17)18)15-13(16-12)20-3/h4-6H2,1-3H3,(H,17,18)
  • InChiKey: IXXWYVBNIBPYDS-UHFFFAOYSA-N  


Substructure search Similarity search

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Synonyms

  • (6,6-Dimethyl-2-methylsulfanyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-aceti c acid
  • SMR000414967
  • MLS000778209

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Pseudomonas aeruginosa Beta Lactamase Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Mycobacterium tuberculosis Class a beta-lactamase BlaC Get druggable targets OG5_143180 All targets in OG5_143180
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans class a beta-lactamase, BlaC Get druggable targets OG5_143180 All targets in OG5_143180
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Schistosoma mansoni hypothetical protein 0.0025 0.013 0.0317
Brugia malayi plexin A 0.002 0.0082 0.0199
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.0183 0.0445
Brugia malayi Bromodomain containing protein 0.0091 0.0809 0.1969
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.0183 0.0445
Onchocerca volvulus 0.041 0.411 1
Schistosoma mansoni plexin 0.0017 0.005 0.0121
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0381 0.0928
Toxoplasma gondii aldo-keto reductase 0.0119 0.11 0.265
Plasmodium falciparum aldo-keto reductase, putative 0.0119 0.11 0.5
Echinococcus granulosus hypothetical protein 0.041 0.411 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0093 0.0227
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0086 0.0086
Leishmania major aldo-keto reductase-like protein 0.041 0.411 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0405 0.0986
Loa Loa (eye worm) hypothetical protein 0.0046 0.0352 0.0856
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0444 0.108
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0444 0.108
Loa Loa (eye worm) hypothetical protein 0.041 0.411 1
Loa Loa (eye worm) oxidoreductase 0.041 0.411 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0086 0.0208
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0022 0.0098 0.0098
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.041 0.411 0.411
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0321 0.0782
Entamoeba histolytica aldose reductase, putative 0.041 0.411 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.041 0.411 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.016 0.153 0.2504
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0086 0.0208
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.0098 0.024
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.041 0.411 1
Schistosoma mansoni zinc finger protein 0.0024 0.0117 0.0285
Entamoeba histolytica aldose reductase, putative 0.041 0.411 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0119 0.11 0.265
Echinococcus granulosus aldo keto reductase 0.041 0.411 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.0098 0.0205
Echinococcus granulosus serine protein kinase ATM 0.003 0.0183 0.0445
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Brugia malayi NADH-dependent xylose reductase 0.0119 0.11 0.2676
Trichomonas vaginalis PIKK family atypical protein kinase 0.0014 0.0015 0.0035
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0119 0.11 0.2676
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trichomonas vaginalis aldo/keto reductase, putative 0.041 0.411 1
Trypanosoma cruzi aldo-keto reductase 0.041 0.411 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trypanosoma brucei aldo/keto reductase, putative 0.0119 0.11 0.265
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.041 0.411 1
Onchocerca volvulus 0.041 0.411 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0444 0.108
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0183 0.0445
Trichomonas vaginalis aldo/keto reductase, putative 0.041 0.411 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0139 0.0339
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0022 0.0098 0.024
Trypanosoma brucei prostaglandin f synthase 0.041 0.411 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.013 0.0317
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.11 0.2676
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.041 0.411 0.411
Brugia malayi Plexin repeat family protein 0.0017 0.005 0.0121
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.041 0.411 1
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Toxoplasma gondii FATC domain-containing protein 0.003 0.0183 0.0411
Mycobacterium ulcerans oxidoreductase 0.041 0.411 1
Entamoeba histolytica aldose reductase, putative 0.041 0.411 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.041 0.411 1
Echinococcus multilocularis aldo keto reductase 0.041 0.411 0.411
Trypanosoma cruzi ISWI complex protein 0.0018 0.0064 0.0155
Echinococcus multilocularis zinc finger protein 0.0024 0.0117 0.0117
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.0098 0.0205
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Echinococcus granulosus voltage gated potassium channel subunit 0.0119 0.11 0.2676
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0098 0.024
Trypanosoma cruzi aldo/keto reductase, putative 0.041 0.411 1
Trichomonas vaginalis conserved hypothetical protein 0.0014 0.0015 0.0035
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.0098 0.024
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.0098 0.0205
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0022 0.0098 0.024
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0119 0.11 0.2676
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0321 0.0321
Giardia lamblia Aldose reductase 0.041 0.411 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0154 0.0375
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0119 0.11 0.2676
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.041 0.411 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0022 0.0098 0.024
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0086 0.0208
Loa Loa (eye worm) hypothetical protein 0.0017 0.005 0.0121
Schistosoma mansoni aldo-keto reductase 0.041 0.411 1
Echinococcus multilocularis serine protein kinase ATM 0.003 0.0183 0.0183
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0444 0.108
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.041 0.411 0.411
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.0098 0.0205
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0098 0.024
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.041 0.411 0.411
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.016 0.153 0.2504
Echinococcus multilocularis aldo keto reductase 0.041 0.411 0.411
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.041 0.411 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.041 0.411 1
Echinococcus multilocularis aldo keto reductase 0.041 0.411 0.411
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.0139 0.0339
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0119 0.11 0.5
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.0183 0.0411
Echinococcus granulosus aldo keto reductase family 1 member B4 0.041 0.411 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0119 0.11 0.2676
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.0098 0.0205
Echinococcus granulosus aldo keto reductase family 1 member B4 0.041 0.411 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0022 0.0098 0.024
Onchocerca volvulus 0.041 0.411 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.0663 0.1613
Echinococcus granulosus plexin a4 0.002 0.0082 0.0199
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0022 0.0098 0.0086
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.041 0.411 1
Echinococcus multilocularis aldehyde reductase 0.0291 0.2883 0.2883
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0086 0.0208
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0154 0.0375
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0022 0.0098 0.024
Schistosoma mansoni hypothetical protein 0.0018 0.0064 0.0155
Echinococcus granulosus aldehyde reductase 0.0291 0.2883 0.7014
Echinococcus granulosus aldo keto reductase 0.041 0.411 1
Mycobacterium leprae Conserved hypothetical protein 0.0291 0.2883 0.6434
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trichomonas vaginalis aldo-keto reductase, putative 0.0119 0.11 0.2676
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0618 0.1504
Loa Loa (eye worm) plexin A 0.002 0.0082 0.0199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Loa Loa (eye worm) hypothetical protein 0.0021 0.0086 0.0208
Loa Loa (eye worm) hypothetical protein 0.0085 0.0756 0.1839
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0022 0.0098 0.024
Schistosoma mansoni potassium channel beta 0.0119 0.11 0.2676
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.041 0.411 1
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Loa Loa (eye worm) oxidoreductase 0.041 0.411 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0444 0.0444
Schistosoma mansoni aldo-keto reductase 0.041 0.411 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.041 0.411 0.411
Toxoplasma gondii aldose reductase, putative 0.041 0.411 1
Leishmania major prostaglandin f synthase, putative 0.041 0.411 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0444 0.0444
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.041 0.411 1
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.041 0.411 1
Loa Loa (eye worm) oxidoreductase 0.041 0.411 1
Loa Loa (eye worm) oxidoreductase 0.041 0.411 1
Trypanosoma brucei aldo-keto reductase, putative 0.041 0.411 1
Onchocerca volvulus 0.041 0.411 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.041 0.411 0.411
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0022 0.0098 0.024
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0022 0.0098 0.0086
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.0099 0.0087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Plasmodium vivax aldehyde reductase, putative 0.0119 0.11 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0618 0.0618
Brugia malayi Bromodomain containing protein 0.0046 0.0351 0.0854
Plasmodium falciparum aldehyde reductase, putative 0.0119 0.11 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0444 0.108
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0119 0.11 0.2561
Entamoeba histolytica hypothetical protein 0.003 0.0183 0.0445
Onchocerca volvulus 0.041 0.411 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.041 0.411 0.411
Trypanosoma cruzi aldo/keto reductase, putative 0.0119 0.11 0.2676
Trypanosoma cruzi ISWI complex protein 0.0018 0.0064 0.0155
Trypanosoma brucei ISWI complex protein 0.0018 0.0064 0.012
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0119 0.11 0.265
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0022 0.0098 0.0098
Mycobacterium leprae Possible oxidoreductase 0.0119 0.11 0.1255
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.041 0.411 1
Echinococcus multilocularis aldo keto reductase 0.041 0.411 0.411
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trichomonas vaginalis aldo/keto reductase, putative 0.041 0.411 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.041 0.411 1
Loa Loa (eye worm) oxidoreductase 0.041 0.411 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.0183 0.0445
Onchocerca volvulus 0.041 0.411 1
Schistosoma mansoni pol-related 0.041 0.411 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.041 0.411 0.411
Loa Loa (eye worm) hypothetical protein 0.0014 0.0015 0.0035
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Echinococcus multilocularis plexin a4 0.002 0.0082 0.0082
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.0099 0.0241
Trypanosoma brucei beta lactamase 0.0077 0.0668 0.1596
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0022 0.0098 0.024
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0086 0.0208
Giardia lamblia Aldose reductase 0.041 0.411 1
Onchocerca volvulus 0.0119 0.11 0.2587
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0086 0.0208
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0022 0.0098 0.024
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0022 0.0098 0.024
Leishmania major phosphatidylinositol 3-kinase, putative 0.0022 0.0098 0.0086
Mycobacterium ulcerans hypothetical protein 0.0119 0.11 0.1255
Schistosoma mansoni zinc finger protein 0.0018 0.0064 0.0155
Echinococcus granulosus aldo keto reductase family 1 member B4 0.041 0.411 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.041 0.411 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.0098 0.0205
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0022 0.0098 0.0086
Echinococcus granulosus zinc finger protein 0.0024 0.0117 0.0285
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.041 0.411 0.411
Trypanosoma cruzi target of rapamycin kinase 3 0.0022 0.0098 0.024
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0444 0.108
Trichomonas vaginalis aldo-keto reductase, putative 0.0119 0.11 0.2676
Entamoeba histolytica alcohol dehydrogenase, putative 0.0119 0.11 0.2676
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.0098 0.024
Entamoeba histolytica alcohol dehydrogenase, putative 0.0119 0.11 0.2676
Mycobacterium tuberculosis Probable oxidoreductase 0.041 0.411 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.041 0.411 0.411
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0086 0.0086
Echinococcus granulosus aldo keto reductase 0.041 0.411 1
Brugia malayi PHD-finger family protein 0.003 0.0184 0.0447
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.041 0.411 0.411
Trichomonas vaginalis aldo-keto reductase, putative 0.041 0.411 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.041 0.411 1
Mycobacterium tuberculosis Conserved protein 0.0119 0.11 0.1255
Echinococcus multilocularis voltage gated potassium channel subunit 0.0119 0.11 0.11
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0154 0.0154
Trichomonas vaginalis aldo-keto reductase, putative 0.0119 0.11 0.2676
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0444 0.108
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0022 0.0098 0.0086

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.353 uM PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 29.719 uM PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 50 uM PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800] ChEMBL. No reference
IC50 (binding) > 59.64 uM PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of TEM-1 serine-beta-lactamase. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 59.64 uM PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 59.64 uM PubChem BioAssay. Epi-absorbance-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0023 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) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.3183 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) 19.9526 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.0594 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 (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 89.1251 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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