Detailed information for compound 304082

Basic information

Technical information
  • TDR Targets ID: 304082
  • Name: (3-acetyloxy-1-adamantyl) acetate
  • MW: 252.306 | Formula: C14H20O4
  • H donors: 0 H acceptors: 2 LogP: 1.94 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)O[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)OC(=O)C
  • InChi: 1S/C14H20O4/c1-9(15)17-13-4-11-3-12(5-13)7-14(6-11,8-13)18-10(2)16/h11-12H,3-8H2,1-2H3/t11-,12+,13+,14-
  • InChiKey: PFQLYOIUXIEHQE-LVEBTZEWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3-acetoxy-1-adamantyl) acetate
  • acetic acid (3-acetoxy-1-adamantyl) ester
  • (3-acetyloxy-1-adamantyl) ethanoate

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 DNA dependent protein kinase catalytic subunit 1.0324 1 1
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0542 0.0475 0.586
Loa Loa (eye worm) hypothetical protein 0.0334 0.0273 0.3707
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0162 0.0105 0.0685
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0274 0.0214 0.2829
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.048 0.0415 0.4905
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0274 0.0214 0.172
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0274 0.0214 0.172
Trichomonas vaginalis PIKK family atypical protein kinase 0.0811 0.0737 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0791 0.0717 0.9691
Trichomonas vaginalis PIKK family atypical protein kinase 0.0791 0.0717 0.9692
Trichomonas vaginalis PIKK family atypical protein kinase 0.0782 0.0709 0.9554
Trichomonas vaginalis PIKK family atypical protein kinase 0.0799 0.0726 0.9828
Trichomonas vaginalis PIKK family atypical protein kinase 0.0791 0.0717 0.9692
Trypanosoma cruzi phosphatidylinositol kinase, putative 0.0162 0.0105 0.0145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0465 0.04 0.467
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0709 0.0638 0.0584
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.083 0.0756 0.2059
Trichomonas vaginalis conserved hypothetical protein 0.0497 0.0431 0.5158
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0811 0.0737 0.18
Loa Loa (eye worm) hypothetical protein 0.0174 0.0116 0.158
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0458 0.0393 0.4556
Trichomonas vaginalis PIKK family atypical protein kinase 0.0791 0.0717 0.9691
Trichomonas vaginalis PIKK family atypical protein kinase 0.0791 0.0717 0.9692
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0162 0.0105 0.0145
Trichomonas vaginalis conserved hypothetical protein 0.0285 0.0225 0.1895
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0212 0.0154 0.0138
Loa Loa (eye worm) hypothetical protein 0.0369 0.0306 0.4158
Trichomonas vaginalis PIKK family atypical protein kinase 0.0461 0.0397 0.4615
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0274 0.0214 0.172
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0162 0.0105 0.0145
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0811 0.0737 0.0683
Loa Loa (eye worm) phosphatidylinositol 3 0.0162 0.0105 0.1429
Trichomonas vaginalis PIKK family atypical protein kinase 0.0465 0.04 0.467
Loa Loa (eye worm) phosphatidylinositol 3 0.0162 0.0105 0.1429
Leishmania major phosphatidylinositol 3-kinase, putative 0.0212 0.0154 0.0138
Trichomonas vaginalis PIKK family atypical protein kinase 0.0811 0.0737 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0802 0.0728 0.9863
Schistosoma mansoni hypothetical protein 0.0334 0.0273 0.3087
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0461 0.0397 0.4615
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0447 0.0383 0.0327
Trichomonas vaginalis PIKK family atypical protein kinase 0.0799 0.0726 0.9828
Trichomonas vaginalis PIKK family atypical protein kinase 0.0792 0.0719 0.9715
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0334 0.0273 0.0217
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0447 0.0383 0.5065
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0274 0.0214 0.172
Trichomonas vaginalis PIKK family atypical protein kinase 0.0799 0.0726 0.9828
Mycobacterium tuberculosis Conserved hypothetical protein 0.0162 0.0105 0.5
Giardia lamblia GTOR 0.0811 0.0737 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0369 0.0306 0.025
Toxoplasma gondii target of rapamycin (TOR), putative 0.0799 0.0726 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0461 0.0397 0.4856
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0212 0.0154 0.1377
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.018 0.0123 0.0274
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0447 0.0383 0.4396
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0811 0.0737 0.9745
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0212 0.0154 0.0765
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0212 0.0154 0.1377
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0113 0.0057 0.078
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0212 0.0154 0.0287
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.083 0.0756 0.2059
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0212 0.0154 0.0765
Trichomonas vaginalis PIKK family atypical protein kinase 0.0782 0.0709 0.9554
Brugia malayi FAT domain containing protein 0.0334 0.0273 0.3613
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0307 0.0246 0.2229
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0162 0.0105 0.0048
Loa Loa (eye worm) phosphatidylinositol 3 0.0792 0.0719 0.9755
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0212 0.0154 0.0097
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0176 0.0119 0.0186
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0811 0.0737 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0799 0.0726 0.9828
Trichomonas vaginalis PIKK family atypical protein kinase 0.0802 0.0728 0.9863
Schistosoma mansoni fkbp-rapamycin associated protein 0.0447 0.0383 0.4659
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.083 0.0756 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0274 0.0214 0.224
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0162 0.0105 0.0685
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0212 0.0154 0.0765
Onchocerca volvulus 0.0162 0.0105 0.5
Loa Loa (eye worm) hypothetical protein 0.0497 0.0431 0.585
Trichomonas vaginalis PIKK family atypical protein kinase 0.0171 0.0114 0.0137
Trichomonas vaginalis PIKK family atypical protein kinase 0.0517 0.045 0.5467
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0274 0.0214 0.172
Trichomonas vaginalis PIKK family atypical protein kinase 0.0793 0.0719 0.9726
Entamoeba histolytica hypothetical protein 0.0461 0.0397 0.4615
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0212 0.0154 0.0097
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0811 0.0737 1
Leishmania major phosphatidylinositol 3-kinase, putative 0.0782 0.0709 0.172
Trichomonas vaginalis PIKK family atypical protein kinase 0.0467 0.0402 0.4705
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0212 0.0154 0.0778
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0542 0.0475 0.1234
Trichomonas vaginalis PIKK family atypical protein kinase 0.0799 0.0726 0.9828
Trichomonas vaginalis PIKK family atypical protein kinase 0.0782 0.0709 0.9554
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0334 0.0273 0.0217
Trichomonas vaginalis PIKK family atypical protein kinase 0.0799 0.0726 0.9828
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0542 0.0475 0.586
Entamoeba histolytica protein kinase rad3, putative 0.0447 0.0383 0.4396
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0162 0.0105 0.0048
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0212 0.0154 0.0765
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0447 0.0383 0.4396
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0506 0.044 0.5295
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.083 0.0756 0.0703
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0274 0.0214 0.172
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0782 0.0709 0.9554
Trypanosoma cruzi hypothetical protein, conserved 0.3602 0.3455 1
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0212 0.0154 0.0765
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0212 0.0154 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0458 0.0393 0.4556
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0542 0.0475 0.6288
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0709 0.0638 0.0584
Mycobacterium leprae conserved hypothetical protein 0.0162 0.0105 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0791 0.0717 0.9692
Trichomonas vaginalis conserved hypothetical protein 0.0334 0.0273 0.2657
Leishmania major hypothetical protein, conserved 0.3764 0.3613 1
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0212 0.0154 0.0097
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0167 0.011 0.1454
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0224 0.0166 0.0955
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0811 0.0737 0.0683
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0709 0.0638 0.8309
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0212 0.0154 0.2032
Loa Loa (eye worm) phosphatidylinositol 3 0.0162 0.0105 0.1429
Trichomonas vaginalis PIKK family atypical protein kinase 0.0447 0.0383 0.4396
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0162 0.0105 0.0048
Loa Loa (eye worm) hypothetical protein 0.0299 0.0239 0.3241
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0385 0.0323 0.3441
Trichomonas vaginalis PIKK family atypical protein kinase 0.0285 0.0225 0.1895
Entamoeba histolytica hypothetical protein 0.048 0.0415 0.4905
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0447 0.0383 0.0962
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0212 0.0154 0.0287
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0212 0.0154 0.0778
Trichomonas vaginalis PIKK family atypical protein kinase 0.0802 0.0728 0.9863
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0461 0.0397 0.5247
Trichomonas vaginalis PIKK family atypical protein kinase 0.0476 0.0411 0.4842
Trichomonas vaginalis PIKK family atypical protein kinase 0.0782 0.0709 0.9554
Trichomonas vaginalis PIKK family atypical protein kinase 0.0465 0.04 0.467
Loa Loa (eye worm) phosphatidylinositol 3 0.0647 0.0578 0.7839
Loa Loa (eye worm) phosphatidylinositol 3 0.0162 0.0105 0.1429
Loa Loa (eye worm) phosphatidylinositol kinase 0.0162 0.0105 0.1429
Loa Loa (eye worm) hypothetical protein 0.0447 0.0383 0.5197
Trichomonas vaginalis PIKK family atypical protein kinase 0.0793 0.0719 0.9726
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0162 0.0105 0.1393
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0811 0.0737 0.18
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0792 0.0719 0.1749
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0162 0.0105 0.0145
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.083 0.0756 1
Schistosoma mansoni phosphatidylinositol 3-kinase class 0.0162 0.0105 0.0685
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0162 0.0105 0.1393
Echinococcus multilocularis 0.0162 0.0105 0.0048
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0369 0.0306 0.025
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0542 0.0475 0.1234
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.083 0.0756 0.0703
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0542 0.0475 0.586
Echinococcus multilocularis serine protein kinase ATM 0.0461 0.0397 0.0341
Trichomonas vaginalis PIKK family atypical protein kinase 0.0811 0.0737 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0811 0.0737 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0162 0.0105 0.1393
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0299 0.0239 0.0538
Leishmania major phosphatidylinositol kinase related protein, putative 0.0176 0.0119 0.0039
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0274 0.0214 0.0465
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0802 0.0728 0.1775
Trichomonas vaginalis PIKK family atypical protein kinase 0.0802 0.0728 0.9863
Trypanosoma cruzi target of rapamycin kinase 3 0.0802 0.0728 0.1977
Toxoplasma gondii FATC domain-containing protein 0.0461 0.0397 0.4695
Echinococcus granulosus serine protein kinase ATM 0.0461 0.0397 0.0341
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0811 0.0737 0.2003
Brugia malayi Variant SH3 domain containing protein 0.0113 0.0057 0.076
Onchocerca volvulus 0.0162 0.0105 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0802 0.0728 0.9863
Trichomonas vaginalis PIKK family atypical protein kinase 0.0799 0.0726 0.9828
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0802 0.0728 0.9863
Schistosoma mansoni hypothetical protein 0.0162 0.0105 0.0685
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0792 0.0719 0.9715
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0162 0.0105 0.0048
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0811 0.0737 0.9725
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0212 0.0154 0.2085
Trichomonas vaginalis PIKK family atypical protein kinase 0.0791 0.0717 0.9691
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0212 0.0154 0.0765
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0162 0.0105 0.0048
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0811 0.0737 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0461 0.0397 0.1002
Loa Loa (eye worm) phosphatidylinositol 3 0.0111 0.0056 0.076
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0212 0.0154 1
Echinococcus multilocularis Zinc finger, PHD finger 0.0212 0.0154 0.0097
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0369 0.0306 0.4052
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.038 0.0317 0.3359
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0497 0.0431 0.5248
Loa Loa (eye worm) hypothetical protein 0.0162 0.0105 0.1429
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0447 0.0383 0.0327
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0811 0.0737 0.2003
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0811 0.0737 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0542 0.0475 0.586

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 150 uM Tested for its inhibitory activity against the enzyme prephenate dehyderogenase (PDH) in E. coli T-protein ChEMBL. 11958996
Ki (binding) = 340 uM Tested for its inhibitory activity against the enzyme chorismate mutase (CM) in E. coli T-protein ChEMBL. 11958996

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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