Detailed information for compound 993628

Basic information

Technical information
  • TDR Targets ID: 993628
  • Name: 4-amino-4-methylpentan-2-one; [(3E,5R)-5,9-di methyldeca-3,8-dienyl] hydrogen sulfate
  • MW: 377.539 | Formula: C18H35NO5S
  • H donors: 2 H acceptors: 4 LogP: 0.5 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](CCC=C(C)C)/C=C/CCOS(=O)(=O)O.CC(=O)CC(N)(C)C
  • InChi: 1S/C12H22O4S.C6H13NO/c1-11(2)7-6-9-12(3)8-4-5-10-16-17(13,14)15;1-5(8)4-6(2,3)7/h4,7-8,12H,5-6,9-10H2,1-3H3,(H,13,14,15);4,7H2,1-3H3/b8-4+;/t12-;/m0./s1
  • InChiKey: WWHVTZOEBAQRLJ-QOTWOHGLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-4-methyl-pentan-2-one; [(3E,5R)-5,9-dimethyldeca-3,8-dienyl] hydrogen sulfate

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
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Plasmodium falciparum phosphatidylglycerophosphate synthase 0.0967 0.1546 1
Schistosoma mansoni serine/threonine-protein kinase 0.0099 0.0099 0.0099
Brugia malayi PH domain containing protein 0.0099 0.0099 0.0099
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0262 0.0371 0.0443
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0967 0.1546 0.5
Brugia malayi PH domain containing protein 0.0099 0.0099 0.0099
Echinococcus granulosus phospholipase D1 0.6039 1 1
Schistosoma mansoni myotubularin-related protein 0.0099 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.0371 1
Brugia malayi hypothetical protein 0.0967 0.1546 0.1546
Loa Loa (eye worm) hypothetical protein 0.0967 0.1546 0.1843
Brugia malayi probable spectrin beta chain 0.0099 0.0099 0.0099
Loa Loa (eye worm) TRAF4-associated factor 2 0.0262 0.0371 0.0443
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Entamoeba histolytica phospholipase D active site domain-containing protein 0.5072 0.8388 0.8372
Trypanosoma brucei cardiolipin synthetase 0.2106 0.3445 1
Loa Loa (eye worm) rho-GTPase-activating 0.0099 0.0099 0.0118
Schistosoma mansoni sortingnexin-related 0.0262 0.0371 0.0371
Schistosoma mansoni phospholipase D 0.6039 1 1
Loa Loa (eye worm) oxysterol binding protein 0.0099 0.0099 0.0118
Chlamydia trachomatis phospholipase D superfamily protein 0.0967 0.1546 0.5
Brugia malayi Dynamin 0.0099 0.0099 0.0099
Schistosoma mansoni sorting nexin 0.0262 0.0371 0.0371
Schistosoma mansoni hypothetical protein 0.0099 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Plasmodium vivax WD domain, G-beta repeat domain containing protein 0.0262 0.0371 0.188
Entamoeba histolytica PX domain protein 0.0262 0.0371 0.0275
Schistosoma mansoni zinc finger protein 0.0099 0.0099 0.0099
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.0371 1
Brugia malayi Oxysterol-binding protein 0.0099 0.0099 0.0099
Loa Loa (eye worm) PX domain-containing protein 0.0262 0.0371 0.0443
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.0371 1
Echinococcus multilocularis Phox 0.0262 0.0371 0.0275
Echinococcus granulosus ribosomal protein S6 kinase delta 1 0.0262 0.0371 0.0275
Brugia malayi TBC domain containing protein 0.0099 0.0099 0.0099
Onchocerca volvulus Putative phospholipase D 0.1139 0.1833 1
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0967 0.1546 0.5
Schistosoma mansoni hypothetical protein 0.0099 0.0099 0.0099
Schistosoma mansoni dynamin 0.0099 0.0099 0.0099
Loa Loa (eye worm) Plekhf2 protein 0.0099 0.0099 0.0118
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Trypanosoma cruzi PX domain containing protein, putative 0.0262 0.0371 0.0813
Giardia lamblia hypothetical protein 0.0262 0.0371 0.5
Loa Loa (eye worm) cytohesin 3 0.0099 0.0099 0.0118
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Schistosoma mansoni guanyl-nucleotide exchange factor 0.0099 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Brugia malayi Oxysterol binding protein 0.0099 0.0099 0.0099
Plasmodium vivax cardiolipin synthetase, putative 0.0967 0.1546 1
Schistosoma mansoni phosphoinositol 4-phosphate adaptor protein 0.0099 0.0099 0.0099
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.0371 1
Giardia lamblia Hypothetical protein 0.0262 0.0371 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Brugia malayi PH domain containing protein 0.0099 0.0099 0.0099
Brugia malayi GTPase-activator protein for Ras-like GTPase containing protein 0.0099 0.0099 0.0099
Toxoplasma gondii phospholipase D active site domain-containing protein 0.2106 0.3445 1
Echinococcus granulosus sorting nexin 13 0.0262 0.0371 0.0275
Chlamydia trachomatis phospholipase D superfamily protein 0.0967 0.1546 0.5
Trypanosoma cruzi hypothetical protein 0.0262 0.0371 0.0813
Schistosoma mansoni zinc finger protein 0.0099 0.0099 0.0099
Leishmania major hypothetical protein, conserved 0.0262 0.0371 0.1569
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0262 0.0371 0.0371
Brugia malayi GTP-ase activating protein for Arf containing protein 0.0099 0.0099 0.0099
Echinococcus multilocularis phospholipase D 0.5335 0.8825 0.8814
Schistosoma mansoni hypothetical protein 0.0099 0.0099 0.0099
Brugia malayi PH domain containing protein 0.0099 0.0099 0.0099
Schistosoma mansoni syntrophin 0.0099 0.0099 0.0099
Plasmodium falciparum mitochondrial cardiolipin synthase, putative 0.0967 0.1546 1
Schistosoma mansoni sorting nexin 0.0262 0.0371 0.0371
Loa Loa (eye worm) phosphatidylinositol 3-kinase catalytic subunit gamma 0.0262 0.0371 0.0443
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.0371 1
Brugia malayi PX domain containing protein 0.0262 0.0371 0.0371
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Loa Loa (eye worm) hypothetical protein 0.0262 0.0371 0.0443
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0967 0.1546 0.5
Brugia malayi Cadps2 protein 0.0099 0.0099 0.0099
Brugia malayi PX domain containing protein 0.0262 0.0371 0.0371
Brugia malayi PH domain containing protein 0.0099 0.0099 0.0099
Echinococcus multilocularis sorting nexin 6 0.0262 0.0371 0.0275
Brugia malayi GTP-ase activating protein for Arf containing protein 0.0099 0.0099 0.0099
Leishmania major phosphatidylglycerophosphate synthase, putative 0.1139 0.1833 1
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0099 0.0099 0.0118
Schistosoma mansoni serine/threonine-protein kinase 0.0099 0.0099 0.0099
Schistosoma mansoni vav2 0.0099 0.0099 0.0099
Entamoeba histolytica hypothetical protein 0.0262 0.0371 0.0275
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Brugia malayi Phospholipase D. Active site motif family protein 0.2106 0.3445 0.3445
Brugia malayi Uncoordinated protein 104 0.0099 0.0099 0.0099
Brugia malayi MAX-1A 0.0099 0.0099 0.0099
Brugia malayi TRAF4-associated factor 2 0.0262 0.0371 0.0371
Loa Loa (eye worm) PH domain-containing protein 0.0099 0.0099 0.0118
Entamoeba histolytica phospholipase D, putative 0.6039 1 1
Echinococcus granulosus nischarin 0.0262 0.0371 0.0275
Schistosoma mansoni hypothetical protein 0.0099 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0262 0.0371 0.0443
Brugia malayi Protein kinase domain containing protein 0.0099 0.0099 0.0099
Loa Loa (eye worm) PXA domain-containing protein 0.0262 0.0371 0.0443
Onchocerca volvulus 0.0262 0.0371 0.1569
Schistosoma mansoni goodpasture antigen-binding protein 0.0099 0.0099 0.0099
Echinococcus granulosus sorting nexin 2 0.0262 0.0371 0.0275
Trypanosoma cruzi cardiolipin synthetase, putative 0.2106 0.3445 1
Loa Loa (eye worm) PX domain-containing protein 0.0262 0.0371 0.0443
Loa Loa (eye worm) hypothetical protein 0.0262 0.0371 0.0443
Brugia malayi Syntrophin-1 0.0099 0.0099 0.0099
Entamoeba histolytica hypothetical protein 0.0262 0.0371 0.0275
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0262 0.0371 0.0813
Echinococcus multilocularis sorting nexin 14 0.0262 0.0371 0.0275
Trypanosoma brucei PX domain containing protein, putative 0.0262 0.0371 0.0813
Giardia lamblia Hypothetical protein 0.0262 0.0371 0.5
Loa Loa (eye worm) PX domain-containing protein 0.0262 0.0371 0.0443
Brugia malayi Protein K4 0.0967 0.1546 0.1546
Echinococcus multilocularis sorting nexin 0.0262 0.0371 0.0275
Wolbachia endosymbiont of Brugia malayi cardiolipin synthase 0.0967 0.1546 0.5
Loa Loa (eye worm) syntrophin-1 0.0099 0.0099 0.0118
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0967 0.1546 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.0371 1
Loa Loa (eye worm) hypothetical protein 0.5072 0.8388 1
Loa Loa (eye worm) hypothetical protein 0.1139 0.1833 0.2185
Brugia malayi PX domain containing protein 0.0262 0.0371 0.0371
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Onchocerca volvulus 0.0262 0.0371 0.1569
Schistosoma mansoni rhogef and pleckstrin domain protein 0.0099 0.0099 0.0099
Schistosoma mansoni oxysterol-binding protein 1 0.0099 0.0099 0.0099
Toxoplasma gondii hypothetical protein 0.0262 0.0371 0.0813
Leishmania major cardiolipin synthetase, putative 0.0967 0.1546 0.8344
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Loa Loa (eye worm) hypothetical protein 0.3933 0.649 0.7736
Echinococcus granulosus sorting nexin 4 0.0262 0.0371 0.0275
Loa Loa (eye worm) GTP-ase activating protein for Arf containing protein 0.0099 0.0099 0.0118
Echinococcus granulosus sorting nexin 0.0262 0.0371 0.0275
Echinococcus granulosus sorting nexin 6 0.0262 0.0371 0.0275
Brugia malayi Sorting nexin 12 0.0262 0.0371 0.0371
Brugia malayi PH domain containing protein 0.0099 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.3933 0.649 0.7736
Schistosoma mansoni goodpasture antigen-binding protein 0.0099 0.0099 0.0099
Brugia malayi PH domain containing protein 0.0099 0.0099 0.0099
Schistosoma mansoni rho gtpase activating protein 0.0099 0.0099 0.0099
Leishmania major phosphoinositide-binding protein, putative 0.0262 0.0371 0.1569
Trypanosoma cruzi Autophagy-related protein 24 0.0262 0.0371 0.0813
Loa Loa (eye worm) hypothetical protein 0.5072 0.8388 1
Schistosoma mansoni sorting nexin 0.0262 0.0371 0.0371
Loa Loa (eye worm) sorting nexin 12 0.0262 0.0371 0.0443
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.0371 1
Plasmodium falciparum phosphoinositide-binding protein, putative 0.0262 0.0371 0.188
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Loa Loa (eye worm) RhoGEF domain-containing protein 0.0099 0.0099 0.0118
Giardia lamblia Hypothetical protein 0.0262 0.0371 0.5
Schistosoma mansoni dynamin 0.0099 0.0099 0.0099
Trypanosoma cruzi PX domain containing protein, putative 0.0262 0.0371 0.0813
Brugia malayi PXA domain containing protein 0.0262 0.0371 0.0371
Loa Loa (eye worm) hypothetical protein 0.0262 0.0371 0.0443
Loa Loa (eye worm) uncoordinated protein 104 0.0099 0.0099 0.0118
Schistosoma mansoni oxysterol-binding protein 1 0.0099 0.0099 0.0099
Trypanosoma cruzi Autophagy-related protein 24 0.0262 0.0371 0.0813
Brugia malayi Cytohesin 3 0.0099 0.0099 0.0099
Brugia malayi Variant SH3 domain containing protein 0.0099 0.0099 0.0099
Echinococcus multilocularis phospholipase d3 0.1139 0.1833 0.1751
Trypanosoma brucei cardiolipin synthetase, putative 0.2106 0.3445 1
Leishmania major zinc finger protein kinase-like 0.0262 0.0371 0.1569
Echinococcus multilocularis sorting nexin 2 0.0262 0.0371 0.0275
Plasmodium falciparum phosphoinositide-binding protein, putative 0.0262 0.0371 0.188
Echinococcus multilocularis nischarin 0.0262 0.0371 0.0275
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.003 0.003
Brugia malayi PX domain containing protein 0.0262 0.0371 0.0371
Loa Loa (eye worm) GTP-ase activating protein for Arf containing protein 0.0099 0.0099 0.0118
Brugia malayi PX domain containing protein 0.0262 0.0371 0.0371
Brugia malayi PH domain containing protein 0.0099 0.0099 0.0099
Echinococcus granulosus sorting nexin 0.0262 0.0371 0.0275
Brugia malayi PXA domain containing protein 0.0262 0.0371 0.0371
Trypanosoma brucei PX domain containing protein, putative 0.0262 0.0371 0.0813
Brugia malayi hypothetical protein 0.0099 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Trypanosoma brucei differentiation inhibitory kinase 0.0262 0.0371 0.0813
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Echinococcus multilocularis phospholipase D1 0.6039 1 1
Echinococcus granulosus sorting nexin 14 0.0262 0.0371 0.0275
Schistosoma mansoni hypothetical protein 0.0099 0.0099 0.0099
Brugia malayi Phospholipase D. Active site motif family protein 0.1139 0.1833 0.1833
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Giardia lamblia Liver stage antigen-like protein 0.0262 0.0371 0.5
Brugia malayi Dynamin 0.0099 0.0099 0.0099
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Brugia malayi PX domain containing protein 0.0262 0.0371 0.0371
Giardia lamblia Hypothetical protein 0.0262 0.0371 0.5
Echinococcus granulosus phospholipase D 0.5335 0.8825 0.8814
Brugia malayi Variant SH3 domain containing protein 0.0099 0.0099 0.0099
Entamoeba histolytica phospholipase D, putative 0.6039 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.0371 1
Entamoeba histolytica hypothetical protein 0.0361 0.0536 0.0441
Trypanosoma cruzi PX domain containing protein, putative 0.0262 0.0371 0.0813
Schistosoma mansoni development and differentiation-enhancing factor ddef 0.0099 0.0099 0.0099
Echinococcus multilocularis sorting nexin 4 0.0262 0.0371 0.0275
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Brugia malayi Pleckstrin Homology Domain 0.0099 0.0099 0.0099
Schistosoma mansoni CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase 0.0967 0.1546 0.1546
Schistosoma mansoni sorting nexin 0.0262 0.0371 0.0371
Trichomonas vaginalis conserved hypothetical protein 0.0262 0.0371 1
Brugia malayi Plekhf2 protein 0.0099 0.0099 0.0099
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.003 0.003
Echinococcus multilocularis sorting nexin 0.0262 0.0371 0.0275
Loa Loa (eye worm) phospholipase D 0.1139 0.1833 0.2185
Echinococcus multilocularis 0.0262 0.0371 0.0275
Entamoeba histolytica hypothetical protein 0.0262 0.0371 0.0275
Brugia malayi PH domain containing protein 0.0099 0.0099 0.0099
Echinococcus multilocularis ribosomal protein S6 kinase delta 1 0.0262 0.0371 0.0275
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.003 0.0036
Loa Loa (eye worm) hypothetical protein 0.0099 0.0099 0.0118
Trypanosoma cruzi cardiolipin synthetase, putative 0.2106 0.3445 1
Trypanosoma cruzi hypothetical protein 0.0262 0.0371 0.0813
Trypanosoma brucei phosphatidylglycerolphosphate synthase, mitochondrial 0.0967 0.1546 0.4324
Plasmodium vivax phosphatidylglycerophosphate synthase, putative 0.0967 0.1546 1
Echinococcus granulosus phospholipase d3 0.1139 0.1833 0.1751
Plasmodium vivax hypothetical protein, conserved 0.0262 0.0371 0.188
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0262 0.0371 0.0371
Brugia malayi Variant SH3 domain containing protein 0.0262 0.0371 0.0371
Trypanosoma brucei Autophagy-related protein 24 0.0262 0.0371 0.0813
Trypanosoma cruzi hypothetical protein 0.0262 0.0371 0.0813
Schistosoma mansoni centaurin alpha 0.0099 0.0099 0.0099
Trypanosoma cruzi zinc finger protein kinase, putative 0.0262 0.0371 0.0813
Schistosoma mansoni growth factor receptor-bound protein 0.0099 0.0099 0.0099
Echinococcus granulosus Phox 0.0262 0.0371 0.0275
Loa Loa (eye worm) hypothetical protein 0.0058 0.003 0.0036
Loa Loa (eye worm) AGC/AKT protein kinase 0.0099 0.0099 0.0118

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 290 uM Cytotoxicity against mouse P388 cells after 72 hrs by MTT assay ChEMBL. 17190460

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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