Detailed information for compound 1537380

Basic information

Technical information
  • TDR Targets ID: 1537380
  • Name: N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(3-methoxyp henoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydrop yrano[5,6-d][1,3]dioxin-7-yl]acetamide
  • MW: 367.394 | Formula: C18H25NO7
  • H donors: 2 H acceptors: 2 LogP: 0.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)O[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@H]1NC(=O)C)O)(C)C
  • InChi: 1S/C18H25NO7/c1-10(20)19-14-15(21)16-13(9-23-18(2,3)26-16)25-17(14)24-12-7-5-6-11(8-12)22-4/h5-8,13-17,21H,9H2,1-4H3,(H,19,20)/t13-,14-,15-,16-,17-/m1/s1
  • InChiKey: KKDNZDNZSHFBCX-WRQOLXDDSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-6-(3-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxin-7-yl]ethanamide
  • AF-399/41692674
  • MLS000548118
  • N-[8-hydroxy-6-(3-methoxyphenoxy)-2,2-dimethylhexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
  • ZINC04185060
  • SMR000114030

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis lamin 0.0032 0.0538 0.0728
Echinococcus multilocularis aldehyde reductase 0.0023 0.0166 0.0226
Loa Loa (eye worm) hypothetical protein 0.0059 0.1636 0.2709
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0543 0.0736
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0543 0.0736
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0042 0.095 0.0789
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0042 0.095 0.5
Trypanosoma brucei trypanothione reductase 0.0168 0.6041 0.9228
Leishmania major prostaglandin f synthase, putative 0.0032 0.0543 0.0114
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0127 0.4402 0.5966
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0042 0.095 0.0741
Echinococcus multilocularis geminin 0.0201 0.738 1
Echinococcus granulosus carboxylesterase 5A 0.0067 0.1971 0.2671
Echinococcus granulosus geminin 0.0201 0.738 1
Echinococcus multilocularis aldo keto reductase 0.0032 0.0543 0.0736
Entamoeba histolytica hypothetical protein 0.0043 0.097 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0543 0.0736
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0543 0.0736
Loa Loa (eye worm) oxidoreductase 0.0032 0.0543 0.0899
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0179 0.6506 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.0543 0.0899
Loa Loa (eye worm) hypothetical protein 0.004 0.0879 0.1455
Echinococcus multilocularis acetylcholinesterase 0.0067 0.1971 0.2671
Toxoplasma gondii dihydroorotase 0.0266 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0543 0.0736
Loa Loa (eye worm) thymidylate synthase 0.0127 0.4402 0.7288
Echinococcus multilocularis acetylcholinesterase 0.0067 0.1971 0.2671
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0543 0.0736
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.0543 0.0899
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0179 0.6506 1
Echinococcus multilocularis carboxylesterase 5A 0.0067 0.1971 0.2671
Echinococcus multilocularis aldo keto reductase 0.0032 0.0543 0.0736
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0042 0.095 0.1055
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0042 0.095 0.1573
Toxoplasma gondii thioredoxin reductase 0.0168 0.6041 0.5843
Brugia malayi intermediate filament protein 0.0032 0.0538 0.089
Onchocerca volvulus 0.0032 0.0543 0.0015
Echinococcus granulosus hypothetical protein 0.0032 0.0543 0.0736
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0052 0.1347 0.1461
Brugia malayi Thioredoxin reductase 0.0168 0.6041 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0042 0.095 0.0789
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0042 0.095 0.0789
Echinococcus granulosus lamin dm0 0.0032 0.0538 0.0728
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0042 0.095 0.0789
Plasmodium falciparum thioredoxin reductase 0.0168 0.6041 0.5843
Brugia malayi Dihydrofolate reductase 0.0052 0.1347 0.2229
Trypanosoma cruzi aldo-keto reductase 0.0032 0.0543 0.0114
Onchocerca volvulus 0.0032 0.0543 0.0015
Schistosoma mansoni aldo-keto reductase 0.0032 0.0543 0.0736
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0032 0.0543 0.0114
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0052 0.1347 0.2082
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0168 0.6041 1
Loa Loa (eye worm) oxidoreductase 0.0032 0.0543 0.0899
Echinococcus multilocularis dihydrofolate reductase 0.0052 0.1347 0.1825
Echinococcus multilocularis aldo keto reductase 0.0032 0.0543 0.0736
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0042 0.095 0.05
Brugia malayi glutathione reductase 0.0168 0.6041 1
Entamoeba histolytica hypothetical protein 0.0043 0.097 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.097 0.1315
Brugia malayi Carboxylesterase family protein 0.0067 0.1971 0.3263
Onchocerca volvulus 0.0032 0.0543 0.0015
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.097 0.1315
Loa Loa (eye worm) glutathione reductase 0.0168 0.6041 1
Plasmodium falciparum glutathione reductase 0.0168 0.6041 0.5843
Onchocerca volvulus 0.0032 0.0543 0.0015
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0042 0.095 0.0789
Echinococcus granulosus aldo keto reductase 0.0032 0.0543 0.0736
Treponema pallidum NADH oxidase 0.0042 0.095 0.5
Schistosoma mansoni intermediate filament proteins 0.0032 0.0538 0.0728
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0032 0.0543 0.0889
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0543 0.0736
Echinococcus granulosus acetylcholinesterase 0.0067 0.1971 0.2671
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0042 0.095 0.05
Loa Loa (eye worm) thioredoxin reductase 0.0168 0.6041 1
Echinococcus multilocularis lamin dm0 0.0032 0.0538 0.0728
Plasmodium falciparum glutathione reductase 0.0042 0.095 0.05
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0543 0.0736
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0543 0.0736
Brugia malayi Carboxylesterase family protein 0.0067 0.1971 0.3263
Loa Loa (eye worm) oxidoreductase 0.0032 0.0543 0.0899
Schistosoma mansoni hypothetical protein 0.004 0.0879 0.1191
Chlamydia trachomatis dihydrofolate reductase 0.0052 0.1347 1
Brugia malayi hypothetical protein 0.003 0.0475 0.0786
Trypanosoma brucei aldo-keto reductase, putative 0.0032 0.0543 0.0114
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0543 0.0736
Schistosoma mansoni aldo-keto reductase 0.0032 0.0543 0.0736
Trichomonas vaginalis mercuric reductase, putative 0.0042 0.095 0.3529
Brugia malayi hypothetical protein 0.0061 0.1697 0.281
Loa Loa (eye worm) hypothetical protein 0.0032 0.0543 0.0899
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0042 0.095 0.1288
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.1636 0.2709
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0042 0.095 0.0789
Plasmodium vivax glutathione reductase, putative 0.0168 0.6041 0.5843
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0179 0.6506 0.6332
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0042 0.095 0.0789
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0543 0.0736
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0024 0.0234 0.0387
Loa Loa (eye worm) hypothetical protein 0.0067 0.1971 0.3263
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0127 0.4402 0.702
Onchocerca volvulus 0.0032 0.0543 0.0015
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0042 0.095 0.0789
Schistosoma mansoni hypothetical protein 0.0061 0.1726 0.2339
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0538 0.089
Leishmania major aldo-keto reductase-like protein 0.0032 0.0543 0.0114
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0042 0.095 0.1288
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0543 0.0736
Echinococcus granulosus thioredoxin glutathione reductase 0.0169 0.6093 0.8256
Schistosoma mansoni lamin 0.0032 0.0538 0.0728
Giardia lamblia NADH oxidase lateral transfer candidate 0.0042 0.095 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0067 0.1971 0.3263
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0042 0.095 0.0741
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0179 0.6506 0.6332
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0042 0.095 0.0789
Trichomonas vaginalis glutathione reductase, putative 0.0042 0.095 0.3529
Loa Loa (eye worm) hypothetical protein 0.0031 0.0514 0.0851
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0042 0.095 0.0789
Schistosoma mansoni hypothetical protein 0.0043 0.097 0.1315
Brugia malayi hypothetical protein 0.0043 0.097 0.1606
Echinococcus granulosus acetylcholinesterase 0.0067 0.1971 0.2671
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.0543 0.0899
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0042 0.095 0.05
Echinococcus granulosus aldehyde reductase 0.0023 0.0166 0.0226
Mycobacterium tuberculosis Hypothetical protein 0.0061 0.1697 0.2099
Leishmania major trypanothione reductase 0.0168 0.6041 0.9228
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0543 0.0736
Plasmodium vivax dihydroorotase, putative 0.0266 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0042 0.095 0.1851
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0543 0.0736
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0061 0.1697 0.2027
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0179 0.6506 0.6332
Onchocerca volvulus 0.0127 0.4402 1
Entamoeba histolytica hypothetical protein 0.0043 0.097 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.097 0.1315
Entamoeba histolytica hypothetical protein 0.0043 0.097 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0042 0.095 0.0741
Schistosoma mansoni lamin 0.0032 0.0538 0.0728
Echinococcus granulosus intermediate filament protein 0.0032 0.0538 0.0728
Echinococcus granulosus dihydrofolate reductase 0.0052 0.1347 0.1825
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0024 0.0234 0.0387
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0543 0.0736
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0042 0.095 0.5
Loa Loa (eye worm) oxidoreductase 0.0032 0.0543 0.0899
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0543 0.0736
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0879 0.1455
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0042 0.095 0.0789
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0042 0.095 0.0789
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0032 0.0543 0.0114
Plasmodium vivax thioredoxin reductase, putative 0.0168 0.6041 0.5843
Trypanosoma brucei prostaglandin f synthase 0.0032 0.0543 0.0114
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0067 0.1971 0.2671
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0042 0.095 0.0789
Toxoplasma gondii aldose reductase, putative 0.0032 0.0543 0.0072
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0042 0.095 0.05
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0538 0.089
Trypanosoma cruzi trypanothione reductase, putative 0.0168 0.6041 0.9228
Loa Loa (eye worm) oxidoreductase 0.0032 0.0543 0.0899
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0042 0.095 0.0789
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.1636 0.2709
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.1697 1
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0538 0.089
Schistosoma mansoni hypothetical protein 0.0201 0.738 1
Echinococcus multilocularis thymidylate synthase 0.0127 0.4402 0.5966
Onchocerca volvulus 0.0032 0.0543 0.0015
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0052 0.1347 0.2786
Echinococcus multilocularis thioredoxin glutathione reductase 0.0169 0.6093 0.8256
Mycobacterium ulcerans thymidylate synthase 0.0127 0.4402 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.1971 0.3263
Schistosoma mansoni hypothetical protein 0.0201 0.738 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0042 0.095 0.1288
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0543 0.0736
Trypanosoma cruzi trypanothione reductase, putative 0.0042 0.095 0.0789
Brugia malayi hypothetical protein 0.002 0.0038 0.0063
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.0543 0.0899
Plasmodium falciparum thioredoxin reductase 0.0042 0.095 0.05
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0042 0.095 0.0789
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0543 0.0736
Echinococcus granulosus aldo keto reductase 0.0032 0.0543 0.0736
Brugia malayi thymidylate synthase 0.0127 0.4402 0.7288
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0127 0.4402 1
Brugia malayi dihydrofolate reductase family protein 0.0052 0.1347 0.2229
Echinococcus granulosus lamin 0.0032 0.0538 0.0728
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.0543 0.0736
Echinococcus multilocularis musashi 0.0032 0.0538 0.0728
Trypanosoma cruzi aldo/keto reductase, putative 0.0032 0.0543 0.0114
Schistosoma mansoni pol-related 0.0032 0.0543 0.0736
Loa Loa (eye worm) hypothetical protein 0.003 0.0475 0.0786
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0042 0.095 0.05
Toxoplasma gondii NADPH-glutathione reductase 0.0042 0.095 0.05
Loa Loa (eye worm) dihydrofolate reductase 0.0052 0.1347 0.2229
Schistosoma mansoni dihydrofolate reductase 0.0052 0.1347 0.1825
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0042 0.095 0.0789
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0179 0.6506 1
Echinococcus granulosus thymidylate synthase 0.0127 0.4402 0.5966
Loa Loa (eye worm) carboxylesterase 0.0067 0.1971 0.3263
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.0543 0.0736
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.1636 0.2709
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0042 0.095 0.1055
Echinococcus multilocularis aldo keto reductase 0.0032 0.0543 0.0736
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0042 0.095 0.1055
Mycobacterium tuberculosis Probable oxidoreductase 0.0042 0.095 0.0741
Echinococcus granulosus aldo keto reductase 0.0032 0.0543 0.0736
Loa Loa (eye worm) hypothetical protein 0.0032 0.0538 0.089

Activities

Activity type Activity value Assay description Source 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) 100 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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