Detailed information for compound 1100177

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.417 | Formula: C23H20F3N3O6
  • H donors: 0 H acceptors: 3 LogP: 4.76 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)Cc1ccc(o1)c1ccccc1OC(F)(F)F)Oc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C23H20F3N3O6/c24-23(25,26)35-21-4-2-1-3-19(21)20-10-9-18(33-20)15-27-11-13-28(14-12-27)22(30)34-17-7-5-16(6-8-17)29(31)32/h1-10H,11-15H2
  • InChiKey: NAAGZOQEUDWXRF-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 monoglyceride lipase Starlite/ChEMBL References
Mus musculus patatin-like phospholipase domain containing 6 References
Mus musculus abhydrolase domain containing 6 Starlite/ChEMBL References
Mus musculus fatty acid amide hydrolase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_127037 All targets in OG5_127037
Echinococcus granulosus patatin phospholipase domain containing protein Get druggable targets OG5_128271 All targets in OG5_128271
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128271 All targets in OG5_128271
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
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD Get druggable targets OG5_134412 All targets in OG5_134412
Trypanosoma brucei gambiense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium tuberculosis Possible lysophospholipase 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
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
Schistosoma mansoni amidase 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 infantum 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
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein Get druggable targets OG5_128271 All targets in OG5_128271
Brugia malayi amidase Get druggable targets OG5_127783 All targets in OG5_127783
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
Schistosoma japonicum expressed protein Get druggable targets OG5_128271 All targets in OG5_128271
Leishmania donovani monoglyceride lipase, putative 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Plasmodium falciparum lysophospholipase, 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
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 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
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative 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 gambiense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Leishmania mexicana monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans similar to S. cerevisiae YML059C predicted ER hydrolase Get druggable targets OG5_128271 All targets in OG5_128271
Echinococcus multilocularis 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 Clan SC, family S33, methylesterase-like serine peptidase 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 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
Plasmodium vivax PST-A protein 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
Treponema pallidum hypothetical protein Get druggable targets OG5_128271 All targets in OG5_128271
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Mycobacterium leprae 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
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 neuropathy target esterase/swiss cheese-related protein Get druggable targets OG5_128271 All targets in OG5_128271
Plasmodium falciparum esterase, 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
Plasmodium falciparum lysophospholipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium tuberculosis Conserved protein Get druggable targets OG5_128271 All targets in OG5_128271
Trypanosoma brucei 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
Onchocerca volvulus Get druggable targets OG5_128271 All targets in OG5_128271
Leishmania major monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Candida albicans similar to S. cerevisiae YML059C predicted ER hydrolase Get druggable targets OG5_128271 All targets in OG5_128271
Trypanosoma congolense 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
Candida albicans similar to YJU3 Get druggable targets OG5_127037 All targets in OG5_127037
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative Get druggable targets OG5_128271 All targets in OG5_128271
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
Candida albicans hypothetical protein Get druggable targets OG5_127783 All targets in OG5_127783
Mycobacterium tuberculosis 4,9-DHSA hydrolase Get druggable targets OG5_134412 All targets in OG5_134412
Echinococcus multilocularis patatin phospholipase domain containing protein Get druggable targets OG5_128271 All targets in OG5_128271

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax hypothetical protein, conserved monoglyceride lipase 258 aa 241 aa 22.0 %
Trypanosoma cruzi amidase, putative fatty acid amide hydrolase 579 aa 467 aa 26.6 %
Plasmodium falciparum epoxide hydrolase 2 abhydrolase domain containing 6 336 aa 295 aa 19.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.2277 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.2277 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.2277 1
Mycobacterium ulcerans amidase 0.0015 0.0054 0.0054
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.2277 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.2277 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1479 0.5
Mycobacterium ulcerans lysophospholipase 0.0084 0.1479 0.1479
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0015 0.0054 0.0054
Plasmodium vivax PST-A protein 0.0084 0.1479 1
Treponema pallidum hypothetical protein 0.005 0.0773 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.1479 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.2277 1
Echinococcus granulosus patatin phospholipase domain containing protein 0.0058 0.0934 0.3959
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0015 0.0054 0.0054
Mycobacterium tuberculosis Conserved protein 0.0058 0.0934 0.0934
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1479 0.5
Mycobacterium ulcerans amidase 0.0015 0.0054 0.0054
Mycobacterium tuberculosis Possible lysophospholipase 0.009 0.1605 0.1605
Mycobacterium ulcerans peptide amidase, GatA 0.0015 0.0054 0.0054
Plasmodium falciparum esterase, putative 0.0084 0.1479 1
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0499 1 1
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative 0.0058 0.0934 0.3959
Plasmodium falciparum lysophospholipase, putative 0.0084 0.1479 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0.1479 1
Mycobacterium ulcerans amidase 0.0015 0.0054 0.0054
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1479 0.5
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0015 0.0054 0.0054
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.1479 0.5
Mycobacterium ulcerans amidase 0.0015 0.0054 0.0054
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.1479 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0934 0.3959
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0053 0.0844 0.3554
Brugia malayi amidase 0.0123 0.2277 1
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0053 0.0844 0.3554
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1479 0.5
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0015 0.0054 0.5
Plasmodium falciparum lysophospholipase, putative 0.0084 0.1479 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0015 0.0054 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.009 0.1605 1
Plasmodium falciparum lysophospholipase, putative 0.0084 0.1479 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.1479 0.5
Schistosoma mansoni amidase 0.0123 0.2277 1
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.1479 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1479 0.5
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0015 0.0054 0.0054
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.1479 0.5
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0015 0.0054 0.0054
Leishmania major monoglyceride lipase, putative 0.0084 0.1479 1
Mycobacterium ulcerans hypothetical protein 0.0084 0.1479 0.1479
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0.1479 0.5
Echinococcus multilocularis patatin phospholipase domain containing protein 0.0058 0.0934 0.3959
Mycobacterium ulcerans amidase 0.0015 0.0054 0.0054
Onchocerca volvulus 0.0058 0.0934 0.5
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0015 0.0054 0.0054

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of FAAH in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 70 nM Inhibition of MAGL in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 180 nM Inhibition of ABHD6 in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 570 nM Inhibition of NTE in mouse brain membrane ChEMBL. 20099888
Inhibition (binding) = 81 % Inhibition of NTE in mouse brain membrane at 100 uM ChEMBL. 20099888

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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