Detailed information for compound 1609624

Basic information

Technical information
  • TDR Targets ID: 1609624
  • Name: [3-(2,2-dimethylpropyl)-1,4-dioxonaphthalen-2 -yl] acetate
  • MW: 286.322 | Formula: C17H18O4
  • H donors: 0 H acceptors: 3 LogP: 3.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OC1=C(CC(C)(C)C)C(=O)c2c(C1=O)cccc2
  • InChi: 1S/C17H18O4/c1-10(18)21-16-13(9-17(2,3)4)14(19)11-7-5-6-8-12(11)15(16)20/h5-8H,9H2,1-4H3
  • InChiKey: BWXAYMFCRNQSTJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [3-(2,2-dimethylpropyl)-1,4-dioxo-2-naphthyl] acetate
  • acetic acid [3-(2,2-dimethylpropyl)-1,4-dioxo-2-naphthyl] ester
  • acetic acid (1,4-diketo-3-neopentyl-2-naphthyl) ester
  • [3-(2,2-dimethylpropyl)-1,4-dioxo-naphthalen-2-yl] ethanoate
  • NCI60_000068
  • NSC102537

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0159 0.4665 0.3163
Echinococcus granulosus metabotropic glutamate receptor 5 0.0159 0.4665 0.3163
Loa Loa (eye worm) hypothetical protein 0.0269 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0129 0.3216 0.3216
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0269 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0254 0.9274 0.9274
Leishmania major developmentally regulated phosphoprotein-like protein 0.0269 1 1
Loa Loa (eye worm) hypothetical protein 0.0159 0.4665 0.2137
Schistosoma mansoni pyruvate dehydrogenase 0.0269 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0109 0.2233 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0269 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0269 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0147 0.4076 0.4076
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0269 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0117 0.2626 0.2626
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0269 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0254 0.9274 0.9274
Schistosoma mansoni metabotropic glutamate receptor 0.0108 0.2197 0.2197

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.806 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.799 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.795 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.576 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.476 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.449 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.331 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.