Detailed information for compound 947132

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 462.386 | Formula: C21H20F6N2O3
  • H donors: 0 H acceptors: 1 LogP: 5.25 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)Cc1cccc(c1)Oc1ccccc1)OC(C(F)(F)F)C(F)(F)F
  • InChi: 1S/C21H20F6N2O3/c22-20(23,24)18(21(25,26)27)32-19(30)29-11-9-28(10-12-29)14-15-5-4-8-17(13-15)31-16-6-2-1-3-7-16/h1-8,13,18H,9-12,14H2
  • InChiKey: AVSCNEOUWSVZEY-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
Mus musculus fatty acid amide hydrolase No 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
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
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
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
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 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 Clan SC, family S33, methylesterase-like serine peptidase 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
Trypanosoma congolense 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
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
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
Candida albicans similar to YJU3 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 vivax PST-A protein 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 ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative Get druggable targets OG5_127783 All targets in OG5_127783
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 esterase, 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
Trichomonas vaginalis valacyclovir hydrolase, 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
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
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
Leishmania infantum 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
Trypanosoma brucei 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
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing 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
Plasmodium falciparum lysophospholipase, 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 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 hypothetical protein 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 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

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 %
Trypanosoma cruzi amidase, putative fatty acid amide hydrolase 579 aa 467 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis carboxylesterase 5A 0.0203 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.2958 1
Plasmodium vivax PST-A protein 0.0084 0.2958 0.5
Echinococcus granulosus carboxylesterase 5A 0.0203 1 1
Echinococcus granulosus acetylcholinesterase 0.0203 1 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0084 0.2958 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.2958 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.5261 0.5261
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.2958 1
Onchocerca volvulus 0.0034 0 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0.2958 1
Echinococcus multilocularis acetylcholinesterase 0.0203 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.5261 0.5261
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.2958 1
Loa Loa (eye worm) carboxylesterase 0.0203 1 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.5261 0.5261
Mycobacterium tuberculosis Possible lysophospholipase 0.0084 0.2958 1
Echinococcus multilocularis acetylcholinesterase 0.0203 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0203 1 1
Brugia malayi amidase 0.0123 0.5261 0.5261
Leishmania major monoglyceride lipase, putative 0.0084 0.2958 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.2958 1
Onchocerca volvulus 0.0034 0 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.2958 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0203 1 1
Mycobacterium ulcerans hypothetical protein 0.0084 0.2958 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.2958 1
Schistosoma mansoni amidase 0.0123 0.5261 0.5261
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.2958 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0.2958 0.5
Onchocerca volvulus 0.0034 0 0.5
Onchocerca volvulus 0.0034 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0203 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.2958 0.5
Brugia malayi Carboxylesterase family protein 0.0203 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.5261 0.5261
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.5261 0.5261
Plasmodium falciparum lysophospholipase, putative 0.0084 0.2958 0.5
Plasmodium falciparum lysophospholipase, putative 0.0084 0.2958 0.5
Onchocerca volvulus 0.0034 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0203 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.2958 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.5261 0.5261
Plasmodium falciparum lysophospholipase, putative 0.0084 0.2958 0.5
Mycobacterium ulcerans lysophospholipase 0.0084 0.2958 1
Loa Loa (eye worm) hypothetical protein 0.0203 1 1
Plasmodium falciparum esterase, putative 0.0084 0.2958 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.2958 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 76 % Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as substrate assessed as remaining activity at 10 uM ChEMBL. 25282655
IC50 (binding) = 7.13 Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate ChEMBL. 25282655
IC50 (binding) = 74 nM Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate ChEMBL. 25282655
IC50 (binding) > 10000 nM In Vitro Competitive Activity-Based Protein Assay BINDINGDB. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.