Detailed information for compound 1268858

Basic information

Technical information
  • TDR Targets ID: 1268858
  • Name: 1-(1,3-benzoxazol-2-ylsulfanyl)-3,3-dimethylb utan-2-one
  • MW: 249.329 | Formula: C13H15NO2S
  • H donors: 0 H acceptors: 2 LogP: 3.76 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)(C)C)CSc1nc2c(o1)cccc2
  • InChi: 1S/C13H15NO2S/c1-13(2,3)11(15)8-17-12-14-9-6-4-5-7-10(9)16-12/h4-7H,8H2,1-3H3
  • InChiKey: FBAFBGIMFKZAFI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(1,3-benzoxazol-2-ylsulfanyl)-3,3-dimethyl-butan-2-one
  • 1-(1,3-benzoxazol-2-ylthio)-3,3-dimethylbutan-2-one
  • 1-(1,3-benzoxazol-2-ylthio)-3,3-dimethyl-butan-2-one
  • Oprea1_748761
  • STK205477
  • IDI1_007104
  • ZINC00617758
  • 1-(1,3-benzoxazol-2-ylthio)-3,3-dimethyl-2-butanone
  • MLS000672178
  • SMR000293355
  • Enamine_002757

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 GNAS complex locus Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus guanine nucleotide binding protein Gs 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
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
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_132873 All targets in OG5_132873
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.008 0.0165 0.0283
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0246 0.0705 0.5742
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0073 0.0142 0.0408
Echinococcus multilocularis neuropeptide s receptor 0.0441 0.1335 0.1324
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0514 0.1572 0.4423
Loa Loa (eye worm) phosphatidylinositol 3 0.0073 0.0142 0.0244
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0246 0.0705 0.1918
Loa Loa (eye worm) hypothetical protein 0.0094 0.021 0.036
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Echinococcus multilocularis thioredoxin glutathione reductase 0.0043 0.0044 0.0031
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0246 0.0705 0.1908
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0096 0.0217 0.8342
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0246 0.0705 0.1842
Schistosoma mansoni fkbp-rapamycin associated protein 0.0153 0.0401 0.0597
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0073 0.0142 0.1869
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1107 0.3494 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0058 0.0094 0.2448
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0073 0.0142 0.0129
Leishmania major phosphatidylinositol 3-kinase, putative 0.0246 0.0705 0.1842
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0085 0.0076
Entamoeba histolytica hypothetical protein 0.0073 0.0142 0.0277
Loa Loa (eye worm) hypothetical protein 0.0073 0.0142 0.0244
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Plasmodium falciparum phosphatidylinositol 4-kinase 0.0073 0.0142 0.223
Toxoplasma gondii target of rapamycin (TOR), putative 0.0246 0.0705 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.1107 0.3494 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0073 0.0142 0.0244
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0085 0.0072
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0556 0.1707 1
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0732 0.2277 0.227
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0096 0.0217 0.6834
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0094 0.021 0.0197
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0013 0.0003
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.018 0.049 0.0733
Loa Loa (eye worm) hypothetical protein 0.0167 0.0446 0.0765
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0153 0.0401 0.1027
Loa Loa (eye worm) hypothetical protein 0.0761 0.2371 0.4067
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0153 0.0401 0.0388
Toxoplasma gondii aldehyde dehydrogenase 0.0058 0.0094 0.1167
Schistosoma mansoni phosphatidylinositol 3-kinase class 0.0073 0.0142 0.0201
Toxoplasma gondii thioredoxin reductase 0.0042 0.0043 0.0425
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0047 0.0034
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Leishmania major hypothetical protein, unknown function 0.0073 0.0142 0.0278
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0246 0.0705 0.1062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 0.0401 0.0772
Mycobacterium ulcerans aldehyde dehydrogenase 0.0058 0.0094 0.5
Trichomonas vaginalis set domain proteins, putative 0.0262 0.0755 0.1828
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0107 0.0252 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0398 0.1195 0.334
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0398 0.1195 0.3142
Echinococcus granulosus muscleblind protein 0.0761 0.2371 0.2364
Mycobacterium tuberculosis Probable reductase 0.0096 0.0217 0.8342
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0073 0.0142 0.0408
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0096 0.0217 0.8342
Loa Loa (eye worm) phosphatidylinositol 3 0.0246 0.0705 0.1208
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0073 0.0142 0.1869
Echinococcus granulosus geminin 0.0205 0.0569 0.0561
Plasmodium falciparum phosphatidylinositol 3- and 4-kinase, putative 0.0073 0.0142 0.223
Echinococcus multilocularis integrin beta 2 0.0215 0.0604 0.0592
Loa Loa (eye worm) hypothetical protein 0.0732 0.2277 0.3905
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0246 0.0705 0.1918
Echinococcus multilocularis Zinc finger, PHD finger 0.018 0.049 0.0477
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0246 0.0705 0.5742
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 0.0401 0.0772
Entamoeba histolytica hypothetical protein 0.0153 0.0401 0.1027
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0153 0.0401 0.3109
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.018 0.049 0.1037
Loa Loa (eye worm) phosphatidylinositol 3 0.1828 0.5831 1
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.018 0.049 0.1037
Loa Loa (eye worm) glutathione reductase 0.0042 0.0043 0.0073
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.008 0.0165 0.0354
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0246 0.0705 0.0696
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.006 0.0103
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0398 0.1195 0.3332
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.018 0.049 0.0477
Brugia malayi hypothetical protein 0.0046 0.0056 0.016
Echinococcus multilocularis muscleblind protein 0.0761 0.2371 0.2361
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.018 0.049 0.1403
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0325 0.0959 0.2656
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.023 0.0652 0.1118
Schistosoma mansoni aldehyde dehydrogenase 0.0058 0.0094 0.0126
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0058 0.0094 0.0143
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0058 0.0094 0.0081
Brugia malayi hypothetical protein 0.0286 0.0832 0.238
Plasmodium falciparum phosphatidylinositol 3-kinase 0.018 0.049 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.006 0.0173
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1107 0.3494 1
Schistosoma mansoni hypothetical protein 0.0058 0.0095 0.0128
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.2046 0.6536 0.6531
Loa Loa (eye worm) phosphatidylinositol 3 0.0073 0.0142 0.0244
Trichomonas vaginalis conserved hypothetical protein 0.0167 0.0446 0.0906
Echinococcus multilocularis neuropeptide receptor A26 0.0441 0.1335 0.1324
Brugia malayi latrophilin 2 splice variant baaae 0.0032 0.0012 0.0033
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0073 0.0142 0.0289
Echinococcus multilocularis serine protein kinase ATM 0.0153 0.0401 0.0388
Entamoeba histolytica protein kinase rad3, putative 0.0153 0.0401 0.1027
Leishmania major phosphatidylinositol kinase, putative 0.0073 0.0142 0.0278
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0046 0.0056 0.0096
Loa Loa (eye worm) phosphatidylinositol 3 0.0246 0.0705 0.1208
Echinococcus multilocularis muscleblind protein 1 0.0761 0.2371 0.2361
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 0.0401 0.0772
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0832 0.0819
Echinococcus multilocularis geminin 0.0205 0.0569 0.0557
Entamoeba histolytica hypothetical protein 0.0073 0.0142 0.0277
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.018 0.049 0.1285
Schistosoma mansoni aldehyde dehydrogenase 0.0058 0.0094 0.0126
Loa Loa (eye worm) hypothetical protein 0.0046 0.0056 0.0096
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0291 0.0848 0.4509
Brugia malayi Pre-SET motif family protein 0.023 0.0652 0.1867
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.3115 1 1
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0073 0.0142 0.0129
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0073 0.0142 0.0133
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0085 0.0244
Loa Loa (eye worm) hypothetical protein 0.0286 0.0832 0.1426
Echinococcus granulosus neuropeptide receptor A26 0.0441 0.1335 0.1327
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0073 0.0142 0.0289
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.018 0.049 0.1285
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.3079 0.307
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.018 0.049 0.1037
Brugia malayi FAT domain containing protein 0.0094 0.021 0.06
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0073 0.0142 0.0289
Brugia malayi Kelch motif family protein 0.0046 0.0056 0.016
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0085 0.0072
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.018 0.049 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0773 0.2412 0.6773
Mycobacterium tuberculosis Probable oxidoreductase 0.0107 0.0252 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Mycobacterium tuberculosis Probable dehydrogenase 0.0096 0.0217 0.8342
Brugia malayi Muscleblind-like protein 0.0761 0.2371 0.6787
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0246 0.0705 0.5742
Onchocerca volvulus 0.0073 0.0142 0.1741
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0085 0.0113
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Plasmodium vivax phosphatidylinositol 3- and 4-kinase, putative 0.0073 0.0142 0.2709
Schistosoma mansoni phosphatidylinositol 4-kinase 0.018 0.049 0.0733
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0732 0.2277 0.2267
Loa Loa (eye worm) phosphatidylinositol kinase 0.0073 0.0142 0.0244
Schistosoma mansoni hypothetical protein 0.0094 0.021 0.0304
Entamoeba histolytica hypothetical protein 0.0889 0.2788 0.7954
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0073 0.0142 0.1869
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0085 0.0146
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0085 0.0113
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.1107 0.3494 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0073 0.0142 0.0408
Echinococcus granulosus integrin beta 2 0.0215 0.0604 0.0595
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 0.0401 0.0772
Schistosoma mansoni hypothetical protein 0.0205 0.0569 0.0855
Echinococcus granulosus serine protein kinase ATM 0.0153 0.0401 0.0392
Schistosoma mansoni survival motor neuron protein 0.0058 0.0095 0.0128
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.1107 0.3494 1
Brugia malayi glutathione reductase 0.0042 0.0043 0.0122
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0246 0.0705 0.0696
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0246 0.0705 0.1842
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0153 0.0401 0.0597
Trypanosoma brucei phosphatidylinositol 3-kinase catalytic subunit, putative 0.0073 0.0142 0.0866
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0073 0.0142 0.0201
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0889 0.2788 0.7954
Loa Loa (eye worm) hypothetical protein 0.0376 0.1123 0.1926
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0153 0.0401 0.1039
Echinococcus granulosus neuropeptide s receptor 0.0441 0.1335 0.1327
Leishmania major phosphatidylinositol 3-kinase, putative 0.018 0.049 0.1245
Loa Loa (eye worm) integrin beta-2 0.0294 0.0859 0.1474
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Trypanosoma cruzi hypothetical protein, conserved 0.1078 0.3401 0.973
Loa Loa (eye worm) hypothetical protein 0.0153 0.0401 0.0688
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.018 0.049 0.1296
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0246 0.0705 0.1918
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.018 0.049 0.0481
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.1107 0.3494 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0013 0.0003
Leishmania major phosphatidylinositol 4-kinase, putative 0.0073 0.0142 0.0278
Loa Loa (eye worm) hypothetical protein 0.0032 0.0012 0.002
Toxoplasma gondii FATC domain-containing protein 0.0153 0.0401 0.561
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0073 0.0142 0.0133
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0153 0.0401 0.0392
Loa Loa (eye worm) phosphatidylinositol 3 0.0325 0.0959 0.1645
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0058 0.0094 0.0085
Schistosoma mansoni integrin beta subunit 0.0169 0.0454 0.0679
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.018 0.049 0.6897
Loa Loa (eye worm) hypothetical protein 0.0048 0.006 0.0103
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0167 0.0446 0.3498
Echinococcus granulosus thioredoxin glutathione reductase 0.0043 0.0044 0.0035
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.2046 0.6536 0.6533
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0096 0.0217 0.8342
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0094 0.021 0.0201
Trichomonas vaginalis PIKK family atypical protein kinase 0.008 0.0165 0.0067
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0153 0.0401 0.1148
Plasmodium vivax glutathione reductase, putative 0.0042 0.0043 0.0616
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.1107 0.3494 1
Brugia malayi hypothetical protein 0.0043 0.0047 0.0135
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0246 0.0705 0.0692
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0013 0.0004
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0246 0.0705 0.2017
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0073 0.0142 0.2709
Trichomonas vaginalis conserved hypothetical protein 0.008 0.0165 0.0067
Schistosoma mansoni hypothetical protein 0.0073 0.0142 0.0201
Leishmania major phosphatidylinositol kinase related protein, putative 0.0073 0.0142 0.0278
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0047 0.0038
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0167 0.0446 0.6259
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0398 0.1195 0.3142
Loa Loa (eye worm) hypothetical protein 0.0761 0.2371 0.4067
Onchocerca volvulus 0.0073 0.0142 0.1741
Trichomonas vaginalis PIKK family atypical protein kinase 0.0167 0.0446 0.0906
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0773 0.2412 0.6773
Trypanosoma cruzi target of rapamycin kinase 3 0.0246 0.0705 0.1918
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.018 0.049 0.1296
Onchocerca volvulus 0.0262 0.0755 1
Leishmania major hypothetical protein, conserved 0.1151 0.3637 1
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.018 0.049 0.0841
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 0.0401 0.0772
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.018 0.049 0.0481
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.021 0.0201
Plasmodium vivax hypothetical protein 0.0073 0.0142 0.2709
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0939 0.2948 0.8438
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 0.0401 0.0772
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0153 0.0401 0.1148
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Brugia malayi Thioredoxin reductase 0.0042 0.0043 0.0122
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0246 0.0705 0.1062
Schistosoma mansoni hypothetical protein 0.0043 0.0047 0.0054
Brugia malayi Pre-SET motif family protein 0.0033 0.0013 0.0038
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.018 0.049 0.3881
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0398 0.1195 0.3142
Loa Loa (eye worm) hypothetical protein 0.0033 0.0013 0.0023
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0246 0.0705 0.1908
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0047 0.0054
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0073 0.0142 0.2709
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0246 0.0705 0.5742
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Mycobacterium ulcerans aldehyde dehydrogenase 0.0058 0.0094 0.5
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0246 0.0705 0.1842
Plasmodium vivax thioredoxin reductase, putative 0.0042 0.0043 0.0616
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0073 0.0142 0.0866
Giardia lamblia GTOR 0.0246 0.0705 0.3593
Entamoeba histolytica hypothetical protein 0.0073 0.0142 0.0277
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.2046 0.6536 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0832 0.0823
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0096 0.0217 0.8342
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0107 0.0252 1
Loa Loa (eye worm) thioredoxin reductase 0.0042 0.0043 0.0073
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0013 0.0003
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0153 0.0401 0.1039
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0073 0.0142 0.0289
Schistosoma mansoni hypothetical protein 0.0205 0.0569 0.0855
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.006 0.0173
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0073 0.0142 0.0201
Mycobacterium ulcerans aldehyde dehydrogenase 0.0058 0.0094 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0085 0.0076
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Brugia malayi Integrin beta pat-3 precursor 0.0294 0.0859 0.246
Trypanosoma cruzi phosphatidylinositol kinase, putative 0.0073 0.0142 0.0289
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Onchocerca volvulus 0.0058 0.0095 0.1102
Plasmodium vivax hypothetical protein, conserved 0.0073 0.0142 0.2709
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 0.0401 0.0772
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0398 0.1195 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.018 0.049 0.6897
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0073 0.0142 0.0133
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0246 0.0705 0.5742
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0246 0.0705 0.0692
Echinococcus multilocularis 0.0073 0.0142 0.0129
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0398 0.1195 0.3332
Trichomonas vaginalis PIKK family atypical protein kinase 0.0153 0.0401 0.0772
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0246 0.0705 0.1918
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0246 0.0705 0.2017
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0398 0.1195 0.1815
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0013 0.0003
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0107 0.0252 1
Entamoeba histolytica phosphatidylinositol 3-kinase 3, putative 0.0073 0.0142 0.0277
Loa Loa (eye worm) phosphatidylinositol 3 0.0073 0.0142 0.0244
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0085 0.0113
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0095 0.0272
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.018 0.049 0.1245
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0398 0.1195 0.3422
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0246 0.0705 0.1842
Trichomonas vaginalis PIKK family atypical protein kinase 0.0246 0.0705 0.1677
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.1034 0.3258 0.9315
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0073 0.0142 0.0866
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0732 0.2277 0.6517
Mycobacterium tuberculosis Conserved hypothetical protein 0.0073 0.0142 0.4765

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.13 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7943 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 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) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 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) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 23.0999 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 (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 30.1313 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) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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
Potency (functional) 89.1251 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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