Detailed information for compound 947136

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.425 | Formula: C21H22N4O2
  • H donors: 0 H acceptors: 2 LogP: 2.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(n1cncc1)N1CCN(CC1)Cc1ccc(cc1)Oc1ccccc1
  • InChi: 1S/C21H22N4O2/c26-21(25-11-10-22-17-25)24-14-12-23(13-15-24)16-18-6-8-20(9-7-18)27-19-4-2-1-3-5-19/h1-11,17H,12-16H2
  • InChiKey: BBLXIBKDDPPJBC-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 monoglyceride lipase Starlite/ChEMBL References
Homo sapiens fatty acid amide hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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 esterase, 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
Trypanosoma brucei 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 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
Mycobacterium ulcerans hypothetical protein 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
Candida albicans hypothetical protein 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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 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
Leishmania infantum monoglyceride lipase, putative 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
Mycobacterium ulcerans lysophospholipase 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
Plasmodium vivax PST-A protein Get druggable targets OG5_127037 All targets in OG5_127037
Leishmania donovani monoglyceride lipase, putative 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
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
Plasmodium falciparum lysophospholipase, 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
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
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 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
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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Schistosoma mansoni amidase Get druggable targets OG5_127783 All targets in OG5_127783
Leishmania major 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
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 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
Trichomonas vaginalis conserved hypothetical protein 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major hypothetical protein, conserved fatty acid amide hydrolase 579 aa 471 aa 26.5 %
Plasmodium falciparum esterase, putative monoglyceride lipase 303 aa 254 aa 19.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.1031 0.1205 1
Trichomonas vaginalis conserved hypothetical protein 0.0084 0 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.0049 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.7939 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0 0.5
Brugia malayi amidase 0.0123 0.0049 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.0049 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.7939 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.7939 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.0049 0.5
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.7939 1 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0084 0 0.5
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.0049 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.7939 1 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.1031 0.1205 1
Schistosoma mansoni amidase 0.0123 0.0049 0.5
Leishmania major monoglyceride lipase, putative 0.0084 0 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.7939 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.1031 0.1205 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.0049 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0084 0 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.0049 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0 0.5
Entamoeba histolytica fatty acid elongase, putative 0.1031 0.1205 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.7939 1 1
Entamoeba histolytica fatty acid elongase, putative 0.1031 0.1205 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.18 Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate ChEMBL. 25282655
IC50 (binding) = 7.76 Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate ChEMBL. 25282655
IC50 (binding) = 3.4 nM Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate ChEMBL. 25282655
IC50 (binding) = 660 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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