Detailed information for compound 1333132

Basic information

Technical information
  • TDR Targets ID: 1333132
  • Name: [4-(acetyloxymethyl)-8-methyl-7-oxo-1,2,3,4,5 ,6-hexahydronaphthalen-4a-yl]methyl acetate
  • MW: 308.369 | Formula: C17H24O5
  • H donors: 0 H acceptors: 3 LogP: 1.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OCC1CCCC2=C(C(=O)CCC12COC(=O)C)C
  • InChi: 1S/C17H24O5/c1-11-15-6-4-5-14(9-21-12(2)18)17(15,8-7-16(11)20)10-22-13(3)19/h14H,4-10H2,1-3H3
  • InChiKey: CYTFCQKMUVKECJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(acetoxymethyl)-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl acetate
  • acetic acid [4-(acetoxymethyl)-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl ester
  • acetic acid [4-(acetoxymethyl)-7-keto-8-methyl-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl ester
  • [4-(acetyloxymethyl)-8-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methyl ethanoate
  • Oprea1_825321
  • AC-907/15498001
  • (8a-[(acetyloxy)methyl]-5-methyl-6-oxo-2,3,4,6,7,8-hexahydro-1(1H)-naphthalenyl)methyl acetate
  • MLS000702506
  • SMR000224593

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
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
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.533 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3135 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3135 0.2319
Brugia malayi hypothetical protein 0.003 0.3135 0.3135
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.3135 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0054 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 1 1
Schistosoma mansoni DNA polymerase eta 0.0054 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.533 0.4775
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.3135 0.5
Leishmania major hypothetical protein, conserved 0.003 0.3135 0.2319
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.1062 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.3135 0.2319
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.3135 0.2319
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.1062 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0.1062 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1062 0.5
Leishmania major DNA polymerase eta, putative 0.0054 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.1062 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.1062 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.1062 0.5
Leishmania major DNA polymerase eta, putative 0.0038 0.533 0.4775
Echinococcus multilocularis dna polymerase eta 0.0054 1 1
Echinococcus granulosus dna polymerase eta 0.0054 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.1062 0.1062
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.1062 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.3135 0.2319

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 112.2018 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

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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