Detailed information for compound 1095620

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.457 | Formula: C24H23N3O4
  • H donors: 0 H acceptors: 3 LogP: 4.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C24H23N3O4/c28-24(31-23-12-10-22(11-13-23)27(29)30)26-16-14-25(15-17-26)18-19-6-8-21(9-7-19)20-4-2-1-3-5-20/h1-13H,14-18H2
  • InChiKey: YNBJZMXFNRSOBR-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 abhydrolase domain containing 6 Starlite/ChEMBL References
Mus musculus fatty acid amide hydrolase Starlite/ChEMBL References
Mus musculus 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
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
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
Trichomonas vaginalis conserved hypothetical protein 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 ulcerans lysophospholipase 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
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
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
Mycobacterium ulcerans hypothetical 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
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative 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
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
Candida albicans hypothetical protein 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
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 braziliensis monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum esterase, 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 similar to YJU3 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
Echinococcus multilocularis fatty acid amide hydrolase 1 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
Echinococcus granulosus fatty acid amide hydrolase 1 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
Mycobacterium tuberculosis Possible lysophospholipase 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
Schistosoma mansoni amidase 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
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 tuberculosis 4,9-DHSA hydrolase Get druggable targets OG5_134412 All targets in OG5_134412
Trypanosoma cruzi 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
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
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD Get druggable targets OG5_134412 All targets in OG5_134412
Trichomonas vaginalis conserved hypothetical 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
Loa Loa (eye worm) hypothetical protein 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
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
Plasmodium falciparum lysophospholipase, 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 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
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0826 0.5
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0015 0.0011 0.0088
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0598 0.4614
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0175 0.1287
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0015 0.0011 0.5
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0015 0.0011 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.1283 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0598 0.1031
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.0499 0.5698 1
Brugia malayi intermediate filament protein 0.0029 0.0175 0.1287
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0826 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0598 0.4614
Leishmania major monoglyceride lipase, putative 0.0084 0.0826 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0826 0.5
Echinococcus granulosus lamin 0.0029 0.0175 0.1363
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0015 0.0011 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0598 0.4662
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0015 0.0011 0.0011
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0.0826 0.5
Echinococcus multilocularis lamin 0.0029 0.0175 0.0175
Echinococcus multilocularis musashi 0.0029 0.0175 0.0175
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0015 0.0011 0.0011
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0826 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.009 0.0898 1
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.0598 0.5
Schistosoma mansoni intermediate filament proteins 0.0029 0.0175 0.1287
Plasmodium falciparum esterase, putative 0.0084 0.0826 1
Mycobacterium tuberculosis Possible lysophospholipase 0.009 0.0898 0.156
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0598 0.1031
Loa Loa (eye worm) hypothetical protein 0.0028 0.0169 0.1315
Echinococcus granulosus fatty acid amide hydrolase 1 0.0015 0.0011 0.0088
Plasmodium falciparum lysophospholipase, putative 0.0084 0.0826 1
Plasmodium vivax PST-A protein 0.0084 0.0826 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.0826 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.0826 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.1283 0.1283
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0175 0.1363
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.0826 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0826 0.5
Schistosoma mansoni amidase 0.0123 0.1283 1
Loa Loa (eye worm) amidase 0.0015 0.0011 0.0088
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0499 0.5698 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.1283 1
Echinococcus granulosus intermediate filament protein 0.0029 0.0175 0.1363
Plasmodium falciparum lysophospholipase, putative 0.0084 0.0826 1
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0018 0.0052
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0175 0.1363
Onchocerca volvulus 0.0029 0.0175 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0598 0.1031
Mycobacterium ulcerans hypothetical protein 0.0084 0.0826 0.1433
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.1283 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.1283 1
Echinococcus multilocularis lamin dm0 0.0029 0.0175 0.0175
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0598 0.1031
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0018 0.014
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.0598 0.7199
Plasmodium falciparum lysophospholipase, putative 0.0084 0.0826 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.1283 0.1283
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0826 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0598 0.0598
Mycobacterium ulcerans lysophospholipase 0.0084 0.0826 0.1433
Loa Loa (eye worm) hypothetical protein 0.0029 0.0175 0.1363
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.0826 1
Onchocerca volvulus 0.0029 0.0175 0.5
Loa Loa (eye worm) amidase 0.0015 0.0011 0.0088
Echinococcus granulosus lamin dm0 0.0029 0.0175 0.1363
Brugia malayi amidase 0.0123 0.1283 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0.0826 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0826 0.5
Schistosoma mansoni lamin 0.0029 0.0175 0.1287
Schistosoma mansoni lamin 0.0029 0.0175 0.1287

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15 nM Inhibition of MAGL in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 1650 nM Inhibition of ABHD6 in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 4600 nM Inhibition of FAAH in mouse brain membrane 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.

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