Detailed information for compound 656016

Basic information

Technical information
  • TDR Targets ID: 656016
  • Name: ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxopu rin-7-yl]acetate
  • MW: 349.385 | Formula: C16H23N5O4
  • H donors: 1 H acceptors: 4 LogP: 1.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCCCCC1
  • InChi: 1S/C16H23N5O4/c1-3-25-11(22)10-21-12-13(19(2)16(24)18-14(12)23)17-15(21)20-8-6-4-5-7-9-20/h3-10H2,1-2H3,(H,18,23,24)
  • InChiKey: DNVDHQDTUHKIFE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-purin-7-yl]acetate
  • 2-[8-(1-azepanyl)-3-methyl-2,6-dioxo-7-purinyl]acetic acid ethyl ester
  • 2-[8-(azepan-1-yl)-2,6-diketo-3-methyl-purin-7-yl]acetic acid ethyl ester
  • ethyl 2-[8-(azepan-1-yl)-3-methyl-2,6-dioxo-purin-7-yl]ethanoate
  • Oprea1_725522
  • (8-Azepan-1-yl-3-methyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetic acid ethyl ester
  • MLS000030329
  • SMR000008659
  • BAS 00340081
  • ZINC00192121
  • Oprea1_086998
  • EU-0067961
  • ST5449036

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans 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
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor 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
Leishmania braziliensis 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
Mycobacterium ulcerans 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
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni 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 tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0146 0.3577 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0146 0.3577 0.5
Echinococcus granulosus Excitatory amino acid transporter 0.0146 0.3577 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0146 0.3577 1
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0146 0.3577 0.5
Echinococcus multilocularis Excitatory amino acid transporter 0.0146 0.3577 1
Echinococcus granulosus excitatory amino acid transporter 2 0.0146 0.3577 1
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0146 0.3577 0.3577
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0146 0.3577 1
Echinococcus granulosus neutral amino acid transporter A 0.0146 0.3577 1
Chlamydia trachomatis glutamate symporter 0.0146 0.3577 0.5
Echinococcus granulosus sodium:dicarboxylate symporter 0.0146 0.3577 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0 0.5
Echinococcus granulosus excitatory amino acid transporter 3 0.0146 0.3577 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0146 0.3577 1
Loa Loa (eye worm) excitatory amino acid transporter 0.0146 0.3577 0.5
Echinococcus granulosus neutral amino acid transporter 0.0146 0.3577 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.0146 0.3577 1
Echinococcus multilocularis neutral amino acid transporter A 0.0146 0.3577 1
Echinococcus granulosus neutral amino acid transporter A 0.0146 0.3577 1
Echinococcus multilocularis excitatory amino acid transporter 3 0.0146 0.3577 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0 0.5
Brugia malayi Excitatory amino acid transporter 0.0146 0.3577 0.5
Echinococcus multilocularis excitatory amino acid transporter 2 0.0146 0.3577 1
Echinococcus granulosus Excitatory amino acid transporter 0.0146 0.3577 1
Echinococcus multilocularis neutral amino acid transporter A 0.0146 0.3577 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0 0.5
Echinococcus granulosus excitatory amino acid transporter 2 0.0146 0.3577 1
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0146 0.3577 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0828 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 19.9526 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) 32.6427 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) 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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