Detailed information for compound 1293595

Basic information

Technical information
  • TDR Targets ID: 1293595
  • Name: (3R,7Z,9R,13S,14Z,16S,17R)-17-methoxy-9,16-di methyl-3-(2-methylsulfanylethyl)-13-(phenylme thoxy)-1,11-dioxa-4-azacyclooctadeca-7,14-die ne-2,5,12-trione
  • MW: 533.677 | Formula: C28H39NO7S
  • H donors: 1 H acceptors: 3 LogP: 4.26 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSCC[C@H]1NC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](/C=C\[C@@H]([C@H](COC1=O)OC)C)OCc1ccccc1
  • InChi: 1S/C28H39NO7S/c1-20-9-8-12-26(30)29-23(15-16-37-4)27(31)36-19-25(33-3)21(2)13-14-24(28(32)35-17-20)34-18-22-10-6-5-7-11-22/h5-11,13-14,20-21,23-25H,12,15-19H2,1-4H3,(H,29,30)/b9-8-,14-13-/t20-,21+,23-,24+,25+/m1/s1
  • InChiKey: COAUJPDHYWWRKU-XSNPACBSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3R,7Z,9R,13S,14Z,16S,17R)-17-methoxy-9,16-dimethyl-3-[2-(methylthio)ethyl]-13-(phenylmethoxy)-1,11-dioxa-4-azacyclooctadeca-7,14-diene-2,5,12-trione
  • (3R,7Z,9R,13S,14Z,16S,17R)-13-(benzyloxy)-17-methoxy-9,16-dimethyl-3-[2-(methylthio)ethyl]-1,11-dioxa-4-azacyclooctadeca-7,14-diene-2,5,12-trione

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 aldehyde dehydrogenase 1 family, member A1 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
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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 cruzi cytochrome P450, putative 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
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease 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
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei apurinic/apyrimidinic 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 cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Treponema pallidum exodeoxyribonuclease (exoA) 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
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
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
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 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 infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Cryptosporidium hominis 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
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
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0027 0.0542 0.5
Echinococcus granulosus lamin 0.0059 0.504 0.504
Echinococcus granulosus intermediate filament protein 0.0059 0.504 0.504
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.7039 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7039 0.7039
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0028 0.0798 0.0798
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0027 0.0542 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.489 0.489
Echinococcus multilocularis lamin dm0 0.0059 0.504 0.504
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.6462 1
Echinococcus multilocularis musashi 0.0059 0.504 0.504
Schistosoma mansoni lamin 0.0059 0.504 0.504
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0059 0.504 0.504
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0027 0.0542 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0798 0.0798
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.6462 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0648 0.0648
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7039 0.7039
Echinococcus granulosus lamin dm0 0.0059 0.504 0.504
Mycobacterium leprae conserved hypothetical protein 0.0027 0.0542 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0069 0.6462 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0027 0.0542 0.0771
Loa Loa (eye worm) hypothetical protein 0.0059 0.504 0.504
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0028 0.0798 0.0798
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0069 0.6462 0.6462
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0027 0.0542 0.0771
Leishmania major phosphopantetheinyl transferase-like protein 0.0027 0.0542 0.0771
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0069 0.6462 0.918
Echinococcus multilocularis lamin 0.0059 0.504 0.504
Schistosoma mansoni intermediate filament proteins 0.0059 0.504 0.504
Brugia malayi intermediate filament protein 0.0059 0.504 0.504
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.7039 0.7039
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0069 0.6462 0.6462
Schistosoma mansoni lamin 0.0059 0.504 0.504
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0069 0.6462 0.6462
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0027 0.0542 1
Echinococcus granulosus transcription factor Dp 1 0.004 0.241 0.241
Brugia malayi cytoplasmic intermediate filament protein 0.0032 0.1233 0.1233
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0027 0.0542 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0027 0.0542 0.0771
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0027 0.0542 0.0771
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7039 1
Entamoeba histolytica hypothetical protein 0.0027 0.0542 0.0839
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0027 0.0542 0.0771
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0032 0.1233 0.1233
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0069 0.6462 0.6462
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0069 0.6462 0.6462
Trypanosoma brucei hypothetical protein, conserved 0.0027 0.0542 0.0839
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.7039 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.6462 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.7039 0.7039
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.7039 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7039 1
Echinococcus multilocularis transcription factor Dp 1 0.004 0.241 0.241
Brugia malayi Intermediate filament tail domain containing protein 0.0059 0.504 0.504
Loa Loa (eye worm) hypothetical protein 0.0027 0.0648 0.0648
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7039 1
Loa Loa (eye worm) intermediate filament protein 0.0059 0.504 0.504

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-cyp1a2 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-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) = 5.011872336 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 (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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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