Detailed information for compound 184620

Basic information

Technical information
  • TDR Targets ID: 184620
  • Name: [5-(2,2-dimethylpropanoyloxy)-9,10-dioxoanthr acen-1-yl] 2,2-dimethylpropanoate
  • MW: 408.444 | Formula: C24H24O6
  • H donors: 0 H acceptors: 4 LogP: 5.17 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)(C)C)Oc1cccc2c1C(=O)c1c(C2=O)c(ccc1)OC(=O)C(C)(C)C
  • InChi: 1S/C24H24O6/c1-23(2,3)21(27)29-15-11-7-9-13-17(15)19(25)14-10-8-12-16(18(14)20(13)26)30-22(28)24(4,5)6/h7-12H,1-6H3
  • InChiKey: FEPPCCZQSBRIRJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [5-(2,2-dimethylpropanoyloxy)-9,10-dioxo-1-anthryl] 2,2-dimethylpropanoate
  • 2,2-dimethylpropanoic acid [5-(2,2-dimethyl-1-oxopropoxy)-9,10-dioxo-1-anthryl] ester
  • [5-(2,2-dimethylpropanoyloxy)-9,10-dioxo-anthracen-1-yl] 2,2-dimethylpropanoate
  • 2,2-dimethylpropionic acid (9,10-diketo-5-pivaloyloxy-1-anthryl) ester

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
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0261 0.1132 0.5
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0295 0.162 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0664 0.6827 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0295 0.162 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0295 0.162 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0261 0.1132 0.5
Echinococcus granulosus lactate dehydrogenase protein 0.0295 0.162 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0664 0.6827 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0261 0.1132 0.6985
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0261 0.1132 0.509
Echinococcus multilocularis lactate dehydrogenase a 0.0295 0.162 1
Entamoeba histolytica malate dehydrogenase, putative 0.0295 0.162 1
Echinococcus multilocularis lactate dehydrogenase a 0.0295 0.162 1
Schistosoma mansoni malate dehydrogenase 0.0295 0.162 1
Echinococcus multilocularis lactate dehydrogenase a 0.0295 0.162 1
Trichomonas vaginalis immunophilin, putative 0.0261 0.1132 0.5
Plasmodium vivax malate dehydrogenase, putative 0.0295 0.162 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0261 0.1132 0.5
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0261 0.1132 0.5
Schistosoma mansoni immunophilin 0.0261 0.1132 0.509
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0261 0.1132 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0261 0.1132 0.6985
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0261 0.1132 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0261 0.1132 0.509
Echinococcus granulosus lactate dehydrogenase a 0.0295 0.162 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0225 0.0625 0.3859
Echinococcus multilocularis fk506 binding protein 0.0261 0.1132 0.6985
Plasmodium falciparum L-lactate dehydrogenase 0.0295 0.162 1
Loa Loa (eye worm) hypothetical protein 0.0295 0.162 1
Trichomonas vaginalis fk506-binding protein, putative 0.0261 0.1132 0.5
Loa Loa (eye worm) FKBP5 protein 0.0261 0.1132 0.509
Schistosoma mansoni L-lactate dehydrogenase 0.0295 0.162 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0261 0.1132 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0225 0.0625 0.3859
Leishmania major malate dehydrogenase, putative 0.0295 0.162 1
Brugia malayi lactate dehydrogenase. 0.0295 0.162 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0295 0.162 1
Plasmodium vivax lactate dehydrogenase 0.0295 0.162 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0261 0.1132 0.6985
Schistosoma mansoni immunophilin 0.0261 0.1132 0.509
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0261 0.1132 0.5
Plasmodium falciparum malate dehydrogenase 0.0295 0.162 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0261 0.1132 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0261 0.1132 0.5
Echinococcus granulosus L lactate dehydrogenase B chain 0.0295 0.162 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0261 0.1132 0.5

Activities

Activity type Activity value Assay description Source Reference
Relative SEAP activity (functional) = 78 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in non-small cell lung cancer H1299 cell at 24 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 78 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in non-small cell lung cancer H1299 cell at 24 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 80 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in non-small cell lung cancer H1299 cell at 240.0 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 80 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in non-small cell lung cancer H1299 cell at 240.0 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 102 % Compound was tested for cytomegalovirus or (pPCMV-SEAP) activity in immortalized hTERT-BJ1 at 2.4 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 102 % Compound was tested for cytomegalovirus or (pPCMV-SEAP) activity in immortalized hTERT-BJ1 at 2.4 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 105 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in non-small cell lung cancer H1299 cell at 2.4 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 105 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in non-small cell lung cancer H1299 cell at 2.4 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 114 % Compound was tested for cytomegalovirus or (pPCMV-SEAP) activity in immortalized hTERT-BJ1 at 24 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 114 % Compound was tested for cytomegalovirus or (pPCMV-SEAP) activity in immortalized hTERT-BJ1 at 24 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 141 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in immortalized hTERT-BJI at 240.0 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 141 % Compound was tested for cytomegalovirus or (pPCMV-SEAP) activity in immortalized hTERT-BJ1 at 240 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 141 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in immortalized hTERT-BJI at 240.0 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 141 % Compound was tested for cytomegalovirus or (pPCMV-SEAP) activity in immortalized hTERT-BJ1 at 240 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 147 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in immortalized hTERT-BJI at 2.4 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 147 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in immortalized hTERT-BJI at 2.4 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 165 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in immortalized hTERT-BJI at 24 microM concentration ChEMBL. 12852760
Relative SEAP activity (functional) = 165 % Compound was tested for human telomerase reverse transcriptase-SEAP (hTERT-SEAP) activity in immortalized hTERT-BJI at 24 microM concentration ChEMBL. 12852760
Relative viability (functional) = 70 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in non-small cell lung cancer H1299 cell at 240.0 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 70 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in non-small cell lung cancer H1299 cell at 240.0 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 93 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in immortalized hTERT-BJI at 24 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 93 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in immortalized hTERT-BJI at 24 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 94 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in immortalized hTERT-BJI at 2.4 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 94 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in immortalized hTERT-BJI at 2.4 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 97 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in non-small cell lung cancer H1299 cell at 24 uM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 97 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in non-small cell lung cancer H1299 cell at 24 uM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 100 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in immortalized hTERT-BJI at 240.0 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 100 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in immortalized hTERT-BJI at 240.0 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 103 % pPCMV-SEAP (cytomegalovirus-SEAP) activity in immortalized hTERT-BJ1 at 240 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 103 % pPCMV-SEAP (cytomegalovirus-SEAP) activity in immortalized hTERT-BJ1 at 240 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 104 % pPCMV-SEAP (cytomegalovirus-SEAP) activity in immortalized hTERT-BJ1 at 24 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 104 % pPCMV-SEAP (cytomegalovirus-SEAP) activity in immortalized hTERT-BJ1 at 24 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 106 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in non-small cell lung cancer H1299 cell at 2.4 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 106 % hTERT-SEAP (Human telomerase reverse transcriptase-SEAP) activity in non-small cell lung cancer H1299 cell at 2.4 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 115 % pPCMV-SEAP (cytomegalovirus-SEAP) activity in immortalized hTERT-BJ1 at 2.4 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760
Relative viability (functional) = 115 % pPCMV-SEAP (cytomegalovirus-SEAP) activity in immortalized hTERT-BJ1 at 2.4 microM concentration and level of cell viability determined in MTT assay ChEMBL. 12852760

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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