Detailed information for compound 1295672

Basic information

Technical information
  • TDR Targets ID: 1295672
  • Name: N,N-diethyl-3-(2-hydroxy-4,6-dimethoxyphenyl) -3-(4-methoxyphenyl)propanamide
  • MW: 387.469 | Formula: C22H29NO5
  • H donors: 1 H acceptors: 2 LogP: 3.36 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(c1c(O)cc(cc1OC)OC)CC(=O)N(CC)CC
  • InChi: 1S/C22H29NO5/c1-6-23(7-2)21(25)14-18(15-8-10-16(26-3)11-9-15)22-19(24)12-17(27-4)13-20(22)28-5/h8-13,18,24H,6-7,14H2,1-5H3
  • InChiKey: ZOVFCEYBGDFSQT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N,N-diethyl-3-(2-hydroxy-4,6-dimethoxy-phenyl)-3-(4-methoxyphenyl)propanamide
  • N,N-diethyl-3-(2-hydroxy-4,6-dimethoxy-phenyl)-3-(4-methoxyphenyl)propionamide
  • MLS000879440
  • SMR000465477

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Giardia lamblia Endonuclease/Exonuclease/phosphatase 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
Trichomonas vaginalis ap endonuclease, putative 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Trypanosoma congolense 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
Plasmodium yoelii putative AP endonuclease-related 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 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
Brugia malayi exodeoxyribonuclease III family protein 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease 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
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical 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
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III 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 infantum apurinic/apyrimidinic endonuclease-redox 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
Leishmania major apurinic/apyrimidinic endonuclease-redox 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
Trichomonas vaginalis ap endonuclease, putative 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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical 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
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
Schistosoma mansoni thyroid hormone receptor 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Toxoplasma gondii exonuclease III APE 0.0023 0.963 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.963 0.963
Trypanosoma brucei unspecified product 0.0016 0.55 0.55
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.3093 0.3093
Schistosoma mansoni coup transcription factor 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.3093 0.3093
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.963 1
Schistosoma mansoni ap endonuclease 0.0023 0.963 0.963
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.963 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.3093 0.3093
Trypanosoma brucei unspecified product 0.0016 0.55 0.55
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.3093 0.3093
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.963 0.963
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.3093 0.3093
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.963 0.963
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.3093 0.3093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.3093 0.3093
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.3093 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Onchocerca volvulus 0.0012 0.3093 0.5
Brugia malayi nuclear hormone receptor 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.3093 0.3093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.3093 0.3093
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.963 0.963
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.963 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.3093 0.3093
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.3093 0.3093
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.3093 0.3093
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.963 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.3093 0.3093
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.963 0.963
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.3093 0.3093
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.3093 0.3093
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.963 0.963
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.963 0.9465
Brugia malayi ecdysteroid receptor 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.3093 0.3093
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.55 0.55
Schistosoma mansoni ap endonuclease 0.0023 0.963 0.963
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.3093 0.3093
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.3093 0.3093
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.3093 0.3093
Schistosoma mansoni nuclear hormone receptor 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.3093 0.3093
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.3093 0.3093
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.3093 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.963 0.963
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.3093 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.3093 0.3093
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.963 0.963
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.3093 0.3093
Brugia malayi nuclear receptor NHR-88 0.0012 0.3093 0.3093
Brugia malayi steroid hormone receptor 0.0012 0.3093 0.3093
Loa Loa (eye worm) hypothetical protein 0.0012 0.3093 0.3093
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.963 0.9465
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.3093 0.3093

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0056 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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