Detailed information for compound 1234064

Basic information

Technical information
  • TDR Targets ID: 1234064
  • Name: [(2S,3S,6R)-2-(acetyloxymethyl)-6-[2-[4-(2,3- dimethyl-6,7,8,9-tetrahydropyrido[5,6-b]azepi n-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dih ydro-2H-pyran-3-yl] acetate
  • MW: 501.615 | Formula: C27H39N3O6
  • H donors: 0 H acceptors: 3 LogP: 3.12 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OC[C@@H]1O[C@H](CCO/N=C(/CCN2CCCCc3c2cc(C)c(n3)C)\C)C=C[C@@H]1OC(=O)C
  • InChi: 1S/C27H39N3O6/c1-18-16-25-24(28-20(18)3)8-6-7-13-30(25)14-11-19(2)29-34-15-12-23-9-10-26(35-22(5)32)27(36-23)17-33-21(4)31/h9-10,16,23,26-27H,6-8,11-15,17H2,1-5H3/b29-19+/t23-,26-,27-/m0/s1
  • InChiKey: REPGTJHYAOBTFP-YKZUOCLRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(2S,3S,6R)-2-(acetoxymethyl)-6-[2-[[3-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[5,6-b]azepin-5-yl)-1-methyl-propylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-3-yl] acetate
  • acetic acid [(2S,3S,6R)-2-(acetoxymethyl)-6-[2-[[3-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[5,6-b]azepin-5-yl)-1-methylpropylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-3-yl] ester
  • acetic acid [(2S,3S,6R)-2-(acetoxymethyl)-6-[2-[[3-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[5,6-b]azepin-5-yl)-1-methyl-propylidene]amino]oxyethyl]-3,6-dihydro-2H-pyran-3-yl] ester
  • [(2S,3S,6R)-2-(acetyloxymethyl)-6-[2-[4-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[5,6-b]azepin-5-yl)butan-2-ylideneamino]oxyethyl]-3,6-dihydro-2H-pyran-3-yl] ethanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0065 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0065 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.156 1
Echinococcus granulosus aldo keto reductase 0.0065 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0065 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0019 0.0802 0.0802
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0065 1 1
Loa Loa (eye worm) oxidoreductase 0.0065 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0065 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Onchocerca volvulus 0.0065 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0065 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0065 1 1
Loa Loa (eye worm) oxidoreductase 0.0065 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0065 1 1
Giardia lamblia Aldose reductase 0.0065 1 1
Entamoeba histolytica aldose reductase, putative 0.0065 1 1
Trypanosoma brucei aldo/keto reductase, putative 0.0019 0.0802 0.0802
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.156 0.156
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0019 0.0802 0.0802
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.156 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.156 0.5
Toxoplasma gondii exonuclease III APE 0.0023 0.156 0.0823
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.156 0.156
Toxoplasma gondii aldose reductase, putative 0.0065 1 1
Leishmania major prostaglandin f synthase, putative 0.0065 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0065 1 1
Schistosoma mansoni ap endonuclease 0.0023 0.156 0.0823
Echinococcus granulosus hypothetical protein 0.0065 1 1
Echinococcus multilocularis aldo keto reductase 0.0065 1 1
Mycobacterium ulcerans oxidoreductase 0.0065 1 1
Schistosoma mansoni pol-related 0.0065 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0019 0.0802 0.0802
Brugia malayi NADH-dependent xylose reductase 0.0019 0.0802 0.0802
Onchocerca volvulus 0.0065 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.156 0.156
Giardia lamblia Aldose reductase 0.0065 1 1
Schistosoma mansoni aldo-keto reductase 0.0065 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0065 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0065 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0019 0.0802 0.0802
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.156 0.5
Echinococcus granulosus aldehyde reductase 0.0046 0.6249 0.5922
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.156 0.0823
Leishmania major aldo-keto reductase-like protein 0.0065 1 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.156 0.156
Loa Loa (eye worm) oxidoreductase 0.0065 1 1
Entamoeba histolytica aldose reductase, putative 0.0065 1 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.156 0.0823
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.156 0.0823
Echinococcus granulosus aldo keto reductase 0.0065 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0065 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0065 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0065 1 1
Schistosoma mansoni aldo-keto reductase 0.0065 1 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.156 0.156
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0065 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0065 1 1
Loa Loa (eye worm) oxidoreductase 0.0065 1 1
Echinococcus multilocularis aldo keto reductase 0.0065 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0065 1 1
Entamoeba histolytica aldose reductase, putative 0.0065 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0065 1 1
Echinococcus multilocularis aldo keto reductase 0.0065 1 1
Trypanosoma cruzi aldo-keto reductase 0.0065 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.156 0.0823
Echinococcus granulosus aldo keto reductase 0.0065 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0065 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0065 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0065 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.156 0.156
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0065 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0065 1 1
Onchocerca volvulus 0.0065 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0065 1 1
Loa Loa (eye worm) oxidoreductase 0.0065 1 1
Mycobacterium ulcerans hypothetical protein 0.0019 0.0802 0.0802
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0065 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.156 0.156
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0065 1 1
Echinococcus multilocularis aldehyde reductase 0.0046 0.6249 0.5922
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0065 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0065 1 1
Schistosoma mansoni ap endonuclease 0.0023 0.156 0.0823
Onchocerca volvulus 0.0065 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0065 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0065 1 1
Onchocerca volvulus 0.0065 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0065 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.156 0.0823
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0065 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0046 0.6249 0.5922
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0065 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0065 1 1
Trypanosoma brucei prostaglandin f synthase 0.0065 1 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.156 0.0823
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0065 1 1
Echinococcus multilocularis aldo keto reductase 0.0065 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0065 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0065 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.16227766 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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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