Detailed information for compound 946277

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 304.305 | Formula: C13H16N6O3
  • H donors: 0 H acceptors: 5 LogP: 0.31 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCN(CC1)C(=O)n1nnc2c1nccc2
  • InChi: 1S/C13H16N6O3/c1-2-22-13(21)18-8-6-17(7-9-18)12(20)19-11-10(15-16-19)4-3-5-14-11/h3-5H,2,6-9H2,1H3
  • InChiKey: VQTGYFFKDTXEAC-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Plasmodium falciparum lysophospholipase, 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 valacyclovir hydrolase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Leishmania infantum monoglyceride lipase, 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
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Echinococcus granulosus fatty acid amide hydrolase 1 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
Trichomonas vaginalis conserved 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
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative 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
Candida albicans similar to YJU3 Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Mycobacterium ulcerans hypothetical protein 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
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 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
Candida albicans similar to YJU3 Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum esterase, 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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 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
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
Schistosoma mansoni fatty-acid amide hydrolase 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 braziliensis monoglyceride lipase, putative 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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 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
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
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
Trypanosoma congolense 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
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
Plasmodium falciparum lysophospholipase, 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
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
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative 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
Plasmodium vivax PST-A protein 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
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
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 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
Leishmania donovani monoglyceride lipase, putative 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 %
Leishmania major hypothetical protein, conserved fatty acid amide hydrolase 579 aa 471 aa 26.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.4177 0.1961
Trypanosoma cruzi cysteine peptidase, putative 0.0071 0.2757 0.2757
Echinococcus multilocularis cysteine protease 0.0138 1 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0.4177 0.1961
Leishmania major cathepsin L-like protease 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 1 1
Brugia malayi Cathepsin L-like precursor 0.0138 1 1
Onchocerca volvulus 0.0138 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 1 1
Echinococcus granulosus cathepsin l1 0.0092 0.5061 0.3182
Trypanosoma cruzi cysteine peptidase, putative 0.0138 1 1
Toxoplasma gondii cathepsin CPL 0.0138 1 0.5
Brugia malayi Papain family cysteine protease containing protein 0.0071 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.8383 0.8383
Onchocerca volvulus 0.0138 1 1
Plasmodium falciparum lysophospholipase, putative 0.0084 0.4177 0.1961
Schistosoma mansoni cathepsin F (C01 family) 0.0138 1 1
Brugia malayi Cathepsin L-like precursor 0.0138 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.8383 0.8383
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 1 1
Schistosoma mansoni amidase 0.0123 0.8383 0.8383
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.4177 0.1961
Loa Loa (eye worm) ctsf protein 0.0138 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0071 0.2757 0.2757
Plasmodium vivax unspecified product 0.0071 0.2757 0.2757
Loa Loa (eye worm) hypothetical protein 0.0092 0.5061 0.5061
Plasmodium vivax vivapain-3 0.0071 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0092 0.5061 0.3182
Brugia malayi amidase 0.0123 0.8383 0.8383
Plasmodium falciparum lysophospholipase, putative 0.0084 0.4177 0.1961
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0071 0.2757 0.2757
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.8383 0.7767
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0138 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.4177 0.1961
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0092 0.5061 0.3182
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0138 1 1
Leishmania major cathepsin L-like protease 0.0138 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.8383 0.7767
Plasmodium falciparum lysophospholipase, putative 0.0084 0.4177 0.1961
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0138 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0138 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.4177 0.1961
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.4177 0.1961
Entamoeba histolytica cysteine protease, putative 0.0138 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.4177 0.1961
Brugia malayi Papain family cysteine protease containing protein 0.0138 1 1
Leishmania major cathepsin L-like protease 0.0138 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0071 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 1 1
Brugia malayi Cathepsin L-like precursor 0.0138 1 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0071 0.2757 0.2757
Brugia malayi cathepsin L-like precursor 0.0092 0.5061 0.5061
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0138 1 1
Mycobacterium ulcerans hypothetical protein 0.0084 0.4177 0.5
Leishmania major cysteine peptidase A (CPA) 0.0138 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0138 1 1
Leishmania major cathepsin L-like protease 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0138 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.4177 0.1961
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0.4177 0.4177
Plasmodium vivax vivapain-2 0.0138 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 1 1
Plasmodium vivax PST-A protein 0.0084 0.4177 0.4177
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0138 1 1
Plasmodium falciparum esterase, putative 0.0084 0.4177 0.1961
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0138 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0138 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.4177 0.1961
Trypanosoma cruzi cruzipain precursor, putative 0.0138 1 1
Brugia malayi Cathepsin L-like precursor 0.0138 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 1 1
Onchocerca volvulus Cathepsin L homolog 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Leishmania major cathepsin L-like protease 0.0138 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0071 0.2757 0.2757
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.8383 0.7767
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0138 1 1
Onchocerca volvulus 0.0138 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Mycobacterium ulcerans lysophospholipase 0.0084 0.4177 0.5
Leishmania major cathepsin L-like protease 0.0138 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0092 0.5061 0.3182
Trypanosoma cruzi cysteine peptidase, putative 0.0138 1 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0084 0.4177 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.8383 0.7767
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0138 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.4177 0.1961
Mycobacterium tuberculosis Possible lysophospholipase 0.0084 0.4177 0.5
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0138 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0138 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0092 0.5061 0.5061
Loa Loa (eye worm) cysteine protease 0.0138 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0092 0.5061 0.5061
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0138 1 1
Trypanosoma cruzi cysteine protease, putative 0.0071 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0138 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0138 1 1
Onchocerca volvulus 0.0138 1 1
Leishmania major cathepsin L-like protease 0.0138 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0138 1 1
Plasmodium vivax vivapain-2 0.0138 1 1
Echinococcus granulosus cathepsin l1 0.0138 1 1
Onchocerca volvulus 0.0138 1 1
Brugia malayi Cathepsin L-like precursor 0.0138 1 1
Onchocerca volvulus 0.0138 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.4177 0.1961
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0138 1 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.5061 0.5061
Plasmodium vivax vivapain-1 0.0071 0.2757 0.2757
Loa Loa (eye worm) hypothetical protein 0.0092 0.5061 0.5061
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0071 0.2757 0.2757
Onchocerca volvulus Cathepsin F homolog 0.0138 1 1
Leishmania major cathepsin L-like protease 0.0138 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0092 0.5061 0.5061
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.4177 0.1961
Echinococcus multilocularis cysteine protease 0.0138 1 1
Brugia malayi Cathepsin L-like precursor 0.0092 0.5061 0.5061
Entamoeba histolytica cysteine proteinase, putative 0.0138 1 1
Onchocerca volvulus 0.0138 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0138 1 1
Loa Loa (eye worm) fibroinase 0.0138 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0071 0.2757 0.2757
Onchocerca volvulus Cathepsin L homolog 0.0138 1 1
Brugia malayi Cathepsin L-like precursor 0.0092 0.5061 0.5061

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.72 Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate ChEMBL. 25282655
IC50 (binding) = 6.64 Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate ChEMBL. 25282655
IC50 (binding) = 231 nM Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate ChEMBL. 25282655
IC50 (binding) = 1905 nM Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate ChEMBL. 25282655

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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