Detailed information for compound 1566245

Basic information

Technical information
  • TDR Targets ID: 1566245
  • Name: 2-octyl-1,2-thiazolidin-3-one
  • MW: 215.356 | Formula: C11H21NOS
  • H donors: 0 H acceptors: 1 LogP: 3.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCN1SCCC1=O
  • InChi: 1S/C11H21NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h2-10H2,1H3
  • InChiKey: AVGVFDSUDIUXEU-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-octylisothiazolidin-3-one
  • 2-octyl-3-isothiazolidinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Monoglyceride lipase Starlite/ChEMBL References
Homo sapiens fatty acid amide hydrolase Starlite/ChEMBL References
Homo sapiens monoglyceride lipase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium ulcerans lysophospholipase Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum lysophospholipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis valacyclovir hydrolase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans similar to YJU3 Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Leishmania mexicana monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma congolense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum lysophospholipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma brucei monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Schistosoma mansoni fatty-acid amide hydrolase Get druggable targets OG5_127783 All targets in OG5_127783
Leishmania braziliensis monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans similar to YJU3 Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma congolense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma brucei monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma brucei gambiense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma congolense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Schistosoma mansoni amidase Get druggable targets OG5_127783 All targets in OG5_127783
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Leishmania major monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Brugia malayi amidase Get druggable targets OG5_127783 All targets in OG5_127783
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127037 All targets in OG5_127037
Trypanosoma cruzi monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE Get druggable targets OG5_127037 All targets in OG5_127037
Schistosoma japonicum ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative Get druggable targets OG5_127783 All targets in OG5_127783
Mycobacterium tuberculosis Possible lysophospholipase Get druggable targets OG5_127037 All targets in OG5_127037
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Plasmodium falciparum esterase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum lysophospholipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Echinococcus granulosus fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Leishmania donovani monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Candida albicans one of two amidase genes similar to S. pombe SPCC550.07 and to S. cerevisiae AMD2 (YDR242W) Get druggable targets OG5_127783 All targets in OG5_127783
Trypanosoma brucei gambiense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium vivax PST-A protein Get druggable targets OG5_127037 All targets in OG5_127037

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum esterase, putative monoglyceride lipase 303 aa 254 aa 19.7 %
Plasmodium knowlesi conserved Plasmodium protein, unknown function Monoglyceride lipase   303 aa 272 aa 20.2 %
Babesia bovis lysophospholipase, putative Monoglyceride lipase   303 aa 289 aa 22.8 %
Leishmania major hypothetical protein, conserved fatty acid amide hydrolase 579 aa 471 aa 26.5 %
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase Monoglyceride lipase   303 aa 250 aa 21.2 %
Plasmodium berghei prodrug activation and resistance esterase, putative Monoglyceride lipase   303 aa 266 aa 22.9 %
Trypanosoma cruzi Serine peptidase, Clan SC, Family S09X, putative Monoglyceride lipase   303 aa 245 aa 23.3 %
Candida albicans similar to S. cerevisiae YOR084W Monoglyceride lipase   303 aa 303 aa 23.4 %
Trypanosoma brucei Ankyrin repeats (many copies)/Alpha/beta hydrolase family, putative Monoglyceride lipase   303 aa 276 aa 23.2 %
Neospora caninum Lysophospholipase, related Monoglyceride lipase   303 aa 380 aa 21.1 %
Plasmodium falciparum esterase, putative Monoglyceride lipase   303 aa 265 aa 21.5 %
Plasmodium knowlesi lysophospholipase, putative Monoglyceride lipase   303 aa 280 aa 23.2 %
Mycobacterium ulcerans hydrolase Monoglyceride lipase   303 aa 284 aa 22.5 %
Plasmodium vivax PST-A protein Monoglyceride lipase   303 aa 261 aa 24.1 %
Plasmodium knowlesi alpha/beta hydrolase, putative Monoglyceride lipase   303 aa 261 aa 21.5 %
Plasmodium knowlesi esterase, putative Monoglyceride lipase   303 aa 259 aa 25.5 %
Mycobacterium tuberculosis Possible hydrolase Monoglyceride lipase   303 aa 263 aa 23.2 %
Plasmodium falciparum epoxide hydrolase 2 Monoglyceride lipase   303 aa 254 aa 22.4 %
Plasmodium berghei alpha/beta hydrolase, putative Monoglyceride lipase   303 aa 284 aa 20.4 %
Plasmodium vivax lysophospholipase, putative Monoglyceride lipase   303 aa 361 aa 21.6 %
Plasmodium knowlesi lysophospholipase, putative Monoglyceride lipase   303 aa 250 aa 22.4 %
Candida albicans similar to S. cerevisiae YOR084W Monoglyceride lipase   303 aa 303 aa 23.4 %
Plasmodium vivax unspecified product Monoglyceride lipase   303 aa 274 aa 23.4 %
Plasmodium falciparum esterase, putative Monoglyceride lipase   303 aa 273 aa 19.0 %
Toxoplasma gondii phospholipase Monoglyceride lipase   303 aa 378 aa 20.9 %
Plasmodium vivax hypothetical protein, conserved Monoglyceride lipase   303 aa 282 aa 20.6 %
Leishmania braziliensis hypothetical protein, conserved Monoglyceride lipase   303 aa 250 aa 24.8 %
Plasmodium vivax PST-A protein Monoglyceride lipase   303 aa 257 aa 21.0 %
Plasmodium vivax lysophospholipase, putative Monoglyceride lipase   303 aa 274 aa 23.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0168 1 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0168 1 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0 0.5
Plasmodium falciparum lysophospholipase, putative 0.0168 1 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0168 1 0.5
Plasmodium vivax PST-A protein 0.0168 1 0.5
Plasmodium falciparum esterase, putative 0.0168 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0168 1 0.5
Mycobacterium ulcerans lysophospholipase 0.0168 1 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0168 1 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0168 1 0.5
Schistosoma mansoni amidase 0.0123 0 0.5
Brugia malayi amidase 0.0123 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 1 0.5
Leishmania major monoglyceride lipase, putative 0.0168 1 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0168 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0168 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0168 1 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 1 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0 0.5
Plasmodium falciparum lysophospholipase, putative 0.0168 1 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 1 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 1 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0168 1 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 1 0.5
Plasmodium falciparum lysophospholipase, putative 0.0168 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 88 nM Inhibition of rat recombinant N-terminal his-tagged MAGL expressed in Escherichia coli DH5alpha assessed as 2-oleoylglycerol hydrolysis after 10 mins by LC/MS analysis ChEMBL. 22056744
IC50 (binding) = 0.14 uM Inhibition of human recombinant MAGL assessed as inhibition of 2-oleoylglycerol hydrolysis preincubated for 10 mins by LC/MS analysis ChEMBL. 22056744
IC50 (binding) = 1.09 uM Inhibition of human recombinant MAGL assessed as [3H]oleoylglycerol hydrolysis after 10 mins by liquid scintillation counting ChEMBL. 22056744
IC50 (binding) = 18.9 uM Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counting ChEMBL. 22056744
Inhibition (binding) Inhibition of human recombinant MAGL assessed as [3H]oleoylglycerol hydrolysis at 10'-5 M preincubated for 5 mins measured after 15 mins by liquid scintillation counting in the presence of dithiothreitol ChEMBL. 22056744
Inhibition (binding) Inhibition of human recombinant MAGL assessed as [3H]oleoylglycerol hydrolysis preincubated for 10 mins at room temperature by liquid scintillation counting ChEMBL. 22056744
Inhibition (binding) Inhibition of human recombinant MAGL assessed as [3H]oleoylglycerol hydrolysis preincubated for 10 mins at 37 degC by liquid scintillation counting ChEMBL. 22056744
Inhibition (binding) Inhibition of human recombinant MAGL assessed as [3H]oleoylglycerol hydrolysis preincubated for 30 mins at 37 degC by liquid scintillation counting ChEMBL. 22056744
Inhibition (binding) Inhibition of human recombinant MAGL assessed as inhibition of [3H]oleoylglycerol hydrolysis preincubated for 30 mins at room temperature by liquid scintillation counting ChEMBL. 22056744

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

1 literature reference was collected for this gene.

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