Detailed information for compound 1583901

Basic information

Technical information
  • TDR Targets ID: 1583901
  • Name: N-[8-hydroxy-6-(3-methoxyphenoxy)-2,2-dimethy l-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]di oxin-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)OC1OC2COC(OC2C(C1NC(=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)
  • InChiKey: KKDNZDNZSHFBCX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[8-hydroxy-6-(3-methoxyphenoxy)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[5,6-d][1,3]dioxin-7-yl]ethanamide
  • BAS 05599148
  • MLS000707901
  • SMR000288968

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2818 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 112.2018 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
Homo sapiens ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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