Detailed information for compound 1359238

Basic information

Technical information
  • TDR Targets ID: 1359238
  • Name: N-(3,5-dimethoxyphenyl)-2-[6-[(3-fluorophenyl )methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]ac etamide
  • MW: 437.485 | Formula: C20H24FN3O5S
  • H donors: 1 H acceptors: 3 LogP: 1.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC(=O)CN2CCCN(S2(=O)=O)Cc2cccc(c2)F)cc(c1)OC
  • InChi: 1S/C20H24FN3O5S/c1-28-18-10-17(11-19(12-18)29-2)22-20(25)14-24-8-4-7-23(30(24,26)27)13-15-5-3-6-16(21)9-15/h3,5-6,9-12H,4,7-8,13-14H2,1-2H3,(H,22,25)
  • InChiKey: IBZFPDKULBWEBL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3,5-dimethoxyphenyl)-2-[6-(3-fluorobenzyl)-1,1-diketo-1,2,6-thiadiazinan-2-yl]acetamide
  • N-(3,5-dimethoxyphenyl)-2-[6-[(3-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]ethanamide
  • G348-0895
  • NCGC00130377-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MH2 domain containing protein 0.0122 0.1143 0.1299
Brugia malayi hexokinase 0.0081 0.064 0.0727
Brugia malayi hypothetical protein 0.0125 0.118 0.1341
Echinococcus multilocularis para nitrobenzyl esterase 0.0125 0.118 0.118
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0737 0.88 0.88
Echinococcus granulosus chromobox protein 1 0.0071 0.0513 0.0513
Loa Loa (eye worm) hypothetical protein 0.0125 0.118 0.1341
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0827 0.6675
Schistosoma mansoni BC026374 protein (S09 family) 0.0125 0.118 0.118
Echinococcus granulosus hexokinase 0.0081 0.064 0.064
Brugia malayi Thioredoxin reductase 0.0048 0.023 0.0261
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.0997 0.8277
Brugia malayi jmjC domain containing protein 0.0036 0.0078 0.0088
Brugia malayi Carboxylesterase family protein 0.0125 0.118 0.1341
Leishmania major hexokinase, putative 0.0081 0.064 0.7402
Schistosoma mansoni hypothetical protein 0.0173 0.1777 0.1777
Brugia malayi Carboxylesterase family protein 0.0125 0.118 0.1341
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.023 0.023
Trypanosoma brucei DNA polymerase eta, putative 0.0065 0.0442 0.456
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0125 0.0812
Trichomonas vaginalis chromobox protein, putative 0.0071 0.0513 0.3713
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0223 0.0975
Trypanosoma brucei polo-like protein kinase 0.0096 0.0827 1
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0163 0.0409
Schistosoma mansoni acetylcholinesterase 0.0125 0.118 0.118
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0096 0.0827 0.0827
Trypanosoma brucei hexokinase, putative 0.0081 0.064 0.7349
Echinococcus multilocularis geminin 0.0173 0.1777 0.1777
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0039 0.012 0.012
Entamoeba histolytica serine/threonine protein kinase, putative 0.0096 0.0827 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0062 0.0071
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0078 0.0078
Entamoeba histolytica hypothetical protein 0.0043 0.0171 0.0729
Loa Loa (eye worm) hypothetical protein 0.0125 0.118 0.1341
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.023 0.359
Echinococcus granulosus hexokinase type 2 0.0081 0.064 0.064
Onchocerca volvulus 0.0125 0.118 0.7637
Loa Loa (eye worm) heterochromatin protein 1 0.0071 0.0513 0.0583
Onchocerca volvulus 0.0081 0.064 0.4141
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0827 0.6675
Trypanosoma cruzi DNA polymerase eta, putative 0.0065 0.0442 0.4669
Trypanosoma cruzi hexokinase, putative 0.0081 0.064 0.7402
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0125 0.118 0.118
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0262 0.0298
Brugia malayi serine/threonine-protein kinase plk-2 0.0096 0.0827 0.094
Echinococcus multilocularis dna polymerase eta 0.0065 0.0442 0.0442
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.0105 0.1643
Loa Loa (eye worm) hypothetical protein 0.0031 0.0019 0.0021
Loa Loa (eye worm) hypothetical protein 0.0035 0.0062 0.0071
Brugia malayi Carboxylesterase family protein 0.0737 0.88 1
Echinococcus multilocularis carboxylesterase 5A 0.0737 0.88 0.88
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.012 0.0201
Echinococcus granulosus dna polymerase eta 0.0065 0.0442 0.0442
Schistosoma mansoni hypothetical protein 0.0035 0.0062 0.0062
Onchocerca volvulus 0.0081 0.064 0.4141
Loa Loa (eye worm) carboxylesterase 0.0125 0.118 0.1341
Schistosoma mansoni DNA polymerase eta 0.0065 0.0442 0.0442
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0171 0.0171
Loa Loa (eye worm) hypothetical protein 0.0125 0.118 0.1341
Entamoeba histolytica hexokinase 2 0.0081 0.064 0.7349
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.1143 0.1299
Loa Loa (eye worm) hexokinase 0.0081 0.064 0.0727
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0125 0.118 0.118
Entamoeba histolytica hypothetical protein 0.0043 0.0171 0.0729
Schistosoma mansoni serine/threonine protein kinase 0.0096 0.0827 0.0827
Loa Loa (eye worm) hexokinase type II 0.0081 0.064 0.0727
Loa Loa (eye worm) hypothetical protein 0.0125 0.118 0.1341
Echinococcus multilocularis hexokinase 0.0081 0.064 0.064
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.115 0.9715
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.0827 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0262 0.0298
Onchocerca volvulus 0.0125 0.118 0.7637
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0096 0.0827 1
Echinococcus multilocularis hexokinase type 2 0.0081 0.064 0.064
Echinococcus multilocularis BC026374 protein (S09 family) 0.0125 0.118 0.118
Trichomonas vaginalis chromobox protein, putative 0.0071 0.0513 0.3713
Brugia malayi ImpB/MucB/SamB family protein 0.0039 0.012 0.0136
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.1143 0.1299
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.023 0.1725
Loa Loa (eye worm) hypothetical protein 0.0125 0.118 0.1341
Echinococcus granulosus neuroligin 0.0125 0.118 0.118
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0393 0.0447
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.115 0.9715
Brugia malayi Carboxylesterase family protein 0.0125 0.118 0.1341
Schistosoma mansoni chromobox protein 0.0071 0.0513 0.0513
Echinococcus granulosus hexokinase 0.0081 0.064 0.064
Brugia malayi glutathione reductase 0.0048 0.023 0.0261
Schistosoma mansoni neuroligin 3 (S09 family) 0.0125 0.118 0.118
Echinococcus granulosus acetylcholinesterase 0.0737 0.88 0.88
Loa Loa (eye worm) hexokinase 0.0051 0.0264 0.03
Loa Loa (eye worm) hypothetical protein 0.004 0.0125 0.0143
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.0997 0.8277
Echinococcus multilocularis neuroligin 0.0125 0.118 0.118
Trypanosoma brucei trypanothione reductase 0.0048 0.023 0.1555
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0125 0.118 1
Schistosoma mansoni hexokinase 0.0081 0.064 0.064
Brugia malayi Carboxylesterase family protein 0.0125 0.118 0.1341
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.0997 0.8277
Entamoeba histolytica hypothetical protein 0.0043 0.0171 0.0729
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.0737 0.88 1
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0163 0.0409
Loa Loa (eye worm) hypothetical protein 0.0051 0.0262 0.0298
Brugia malayi chromobox protein homolog 3 0.004 0.0125 0.0143
Onchocerca volvulus 0.0051 0.0264 0.1707
Loa Loa (eye worm) hypothetical protein 0.0737 0.88 1
Mycobacterium tuberculosis Probable reductase 0.011 0.0997 0.8277
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.0997 0.8277
Schistosoma mansoni kinase 0.0049 0.0239 0.0239
Plasmodium falciparum glutathione reductase 0.0048 0.023 0.359
Loa Loa (eye worm) hexokinase 0.0081 0.064 0.0727
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0171 0.0171
Treponema pallidum hexokinase (hxk) 0.0081 0.064 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0078 0.0088
Loa Loa (eye worm) hypothetical protein 0.0065 0.0442 0.0503
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0039 0.012 0.0136
Schistosoma mansoni chromobox protein 0.0071 0.0513 0.0513
Brugia malayi hypothetical protein 0.0154 0.1545 0.1756
Loa Loa (eye worm) hypothetical protein 0.0154 0.1545 0.1756
Plasmodium falciparum thioredoxin reductase 0.0048 0.023 0.359
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0096 0.0827 0.0827
Leishmania major DNA polymerase eta, putative 0.0065 0.0442 0.4669
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.118 0.1341
Giardia lamblia Kinase, PLK 0.0096 0.0827 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0125 0.0055
Toxoplasma gondii hexokinase 0.0081 0.064 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0125 0.118 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0125 0.118 1
Echinococcus multilocularis dna polymerase kappa 0.0039 0.012 0.012
Echinococcus multilocularis hexokinase 0.0081 0.064 0.064
Echinococcus multilocularis acetylcholinesterase 0.0737 0.88 0.88
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0039 0.012 0.012
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0125 0.118 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0264 0.03
Entamoeba histolytica hypothetical protein 0.0043 0.0171 0.0729
Leishmania major DNA polymerase kappa, putative 0.0039 0.012 0.0201
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0078 0.0078
Echinococcus granulosus dna polymerase kappa 0.0039 0.012 0.012
Toxoplasma gondii thioredoxin reductase 0.0048 0.023 0.359
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0078 0.0078
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0125 0.118 0.118
Loa Loa (eye worm) hypothetical protein 0.0055 0.0319 0.0362
Onchocerca volvulus 0.0154 0.1545 1
Trypanosoma brucei hexokinase 0.0081 0.064 0.7349
Echinococcus granulosus para nitrobenzyl esterase 0.0125 0.118 0.118
Brugia malayi ImpB/MucB/SamB family protein 0.0065 0.0442 0.0503
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.012 0.0201
Schistosoma mansoni jumonji domain containing protein 0.0077 0.0592 0.0592
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0039 0.012 0.012
Loa Loa (eye worm) glutathione reductase 0.0048 0.023 0.0261
Onchocerca volvulus 0.0125 0.118 0.7637
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0827 0.6675
Trichomonas vaginalis conserved hypothetical protein 0.004 0.0125 0.0055
Echinococcus multilocularis chromobox protein 1 0.0071 0.0513 0.0513
Echinococcus multilocularis acetylcholinesterase 0.0737 0.88 0.88
Loa Loa (eye worm) acetylcholinesterase 1 0.0737 0.88 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0827 0.6675
Schistosoma mansoni gliotactin 0.0125 0.118 0.118
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0827 0.6675
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.012 0.0201
Plasmodium falciparum hexokinase 0.0081 0.064 1
Echinococcus granulosus carboxylesterase 5A 0.0737 0.88 0.88
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0125 0.118 0.118
Brugia malayi Heterochromatin protein 1 0.0071 0.0513 0.0583
Echinococcus multilocularis hexokinase 0.0081 0.064 0.064
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.023 0.1038
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Trypanosoma brucei hexokinase 0.0081 0.064 0.7349
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0827 0.6675
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.012 0.0201
Brugia malayi Hexokinase family protein 0.0051 0.0264 0.03
Mycobacterium tuberculosis Carboxylesterase LipT 0.0125 0.118 1
Trichomonas vaginalis CAMK family protein kinase 0.0096 0.0827 0.6675
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0163 0.1055
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0125 0.118 0.118
Loa Loa (eye worm) hypothetical protein 0.0125 0.118 0.1341
Echinococcus multilocularis chromobox protein 1 0.0071 0.0513 0.0513
Brugia malayi jmjC domain containing protein 0.0097 0.084 0.0955
Plasmodium vivax glutathione reductase, putative 0.0048 0.023 0.359
Onchocerca volvulus Hexokinase homolog 0.0051 0.0264 0.1707
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0171 0.0171
Echinococcus granulosus BC026374 protein S09 family 0.0125 0.118 0.118
Plasmodium vivax hexokinase, putative 0.0081 0.064 1
Entamoeba histolytica hexokinase 1 0.0081 0.064 0.7349
Loa Loa (eye worm) carboxylesterase 0.0737 0.88 1
Onchocerca volvulus 0.0125 0.118 0.7637
Trypanosoma cruzi polo-like protein kinase, putative 0.0096 0.0827 1
Onchocerca volvulus 0.0081 0.064 0.4141
Leishmania major trypanothione reductase 0.0048 0.023 0.1725
Giardia lamblia DINP protein human, muc B family 0.0039 0.012 0.1446
Brugia malayi Carboxylesterase family protein 0.0737 0.88 1
Trichomonas vaginalis CAMK family protein kinase 0.0048 0.0223 0.0975
Schistosoma mansoni terminal deoxycytidyl transferase 0.0039 0.012 0.012
Schistosoma mansoni hypothetical protein 0.0043 0.0171 0.0171
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.0997 0.8277
Echinococcus granulosus geminin 0.0173 0.1777 0.1777
Echinococcus granulosus acetylcholinesterase 0.0737 0.88 0.88
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0078 0.0078
Onchocerca volvulus 0.0031 0.0019 0.012
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.115 1
Onchocerca volvulus 0.0125 0.118 0.7637
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0145 0.0145
Echinococcus granulosus hexokinase 0.0081 0.064 0.064
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.023 0.023
Trichomonas vaginalis spcc417.12 protein, putative 0.0125 0.118 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0096 0.0827 0.094
Trypanosoma cruzi hexokinase, putative 0.0081 0.064 0.7402
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.115 0.9715
Onchocerca volvulus Serine\/threonine kinase homolog 0.0096 0.0827 0.5355
Leishmania major hexokinase, putative 0.0081 0.064 0.7402
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.084 0.084
Brugia malayi Hexokinase family protein 0.0081 0.064 0.0727
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0039 0.012 0.0201
Loa Loa (eye worm) carboxylesterase 0.0125 0.118 0.1341
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.084 0.084
Brugia malayi hypothetical protein 0.0043 0.0171 0.0195
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.023 0.0261
Schistosoma mansoni hypothetical protein 0.0173 0.1777 0.1777
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0262 0.0298
Echinococcus granulosus chromobox protein 1 0.0071 0.0513 0.0513

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.2 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) = 19.9526 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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