Detailed information for compound 1098861

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.453 | Formula: C25H22N2O5
  • H donors: 0 H acceptors: 3 LogP: 4.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC2(CC1)OC2(c1ccccc1)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C25H22N2O5/c28-23(31-22-13-11-21(12-14-22)27(29)30)26-17-15-24(16-18-26)25(32-24,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-18H2
  • InChiKey: XLSYJZPQBBHHPO-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
Candida albicans 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
Leishmania infantum 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
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
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
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
Schistosoma japonicum ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], putative 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
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
Echinococcus granulosus fatty acid amide hydrolase 1 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 mexicana monoglyceride lipase, putative 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
Trichomonas vaginalis valacyclovir hydrolase, 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 gambiense 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
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
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
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 brucei monoglyceride lipase, putative 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
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
Mycobacterium ulcerans hypothetical protein 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
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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 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
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
Trypanosoma congolense 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
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 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 ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD Get druggable targets OG5_134412 All targets in OG5_134412
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
Mycobacterium ulcerans lysophospholipase Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum lysophospholipase, 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

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
Onchocerca volvulus 0.0186 0.1002 0.5
Onchocerca volvulus 0.0186 0.1002 0.5
Plasmodium falciparum esterase, putative 0.0084 0 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0186 0.1002 0.0644
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1102 1 1
Onchocerca volvulus 0.0186 0.1002 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0186 0.1002 0.0644
Loa Loa (eye worm) carboxylesterase 0.0186 0.1002 0.0644
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0186 0.1002 0.0644
Echinococcus multilocularis acetylcholinesterase 0.1102 1 1
Echinococcus granulosus acetylcholinesterase 0.1102 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0186 0.1002 0.0644
Loa Loa (eye worm) hypothetical protein 0.0186 0.1002 0.0644
Loa Loa (eye worm) hypothetical protein 0.0186 0.1002 0.0644
Onchocerca volvulus 0.0186 0.1002 0.5
Echinococcus multilocularis neuroligin 0.0186 0.1002 0.0644
Plasmodium falciparum lysophospholipase, putative 0.0084 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0186 0.1002 0.0644
Brugia malayi Carboxylesterase family protein 0.0186 0.1002 0.0644
Plasmodium falciparum lysophospholipase, putative 0.0084 0 0.5
Brugia malayi Carboxylesterase family protein 0.0186 0.1002 0.0644
Schistosoma mansoni gliotactin 0.0186 0.1002 0.0644
Loa Loa (eye worm) hypothetical protein 0.0186 0.1002 0.0644
Echinococcus multilocularis acetylcholinesterase 0.1102 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0186 0.1002 1
Brugia malayi hypothetical protein 0.0186 0.1002 0.0644
Schistosoma mansoni neuroligin 3 (S09 family) 0.0186 0.1002 0.0644
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0 0.5
Loa Loa (eye worm) carboxylesterase 0.1102 1 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.009 0.006 0.5
Brugia malayi Carboxylesterase family protein 0.1102 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.1102 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0186 0.1002 0.0644
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.0499 0.4077 1
Echinococcus granulosus neuroligin 0.0186 0.1002 0.0644
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0186 0.1002 1
Plasmodium vivax PST-A protein 0.0084 0 0.5
Onchocerca volvulus 0.0186 0.1002 0.5
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0499 0.4077 1
Echinococcus granulosus para nitrobenzyl esterase 0.0186 0.1002 0.0644
Schistosoma mansoni acetylcholinesterase 0.0186 0.1002 0.0644
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0186 0.1002 0.0644
Leishmania major monoglyceride lipase, putative 0.0084 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0186 0.1002 0.2344
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0186 0.1002 0.2344
Loa Loa (eye worm) hypothetical protein 0.1102 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0186 0.1002 0.2344
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0 0.5
Echinococcus granulosus acetylcholinesterase 0.1102 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0186 0.1002 0.0644
Schistosoma mansoni BC026374 protein (S09 family) 0.0186 0.1002 0.0644
Loa Loa (eye worm) carboxylesterase 0.0186 0.1002 0.0644
Loa Loa (eye worm) hypothetical protein 0.0186 0.1002 0.0644
Brugia malayi Carboxylesterase family protein 0.0186 0.1002 0.0644
Echinococcus granulosus carboxylesterase 5A 0.1102 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0186 0.1002 0.0644
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0 0.5
Plasmodium falciparum lysophospholipase, putative 0.0084 0 0.5
Brugia malayi Carboxylesterase family protein 0.0186 0.1002 0.0644
Mycobacterium ulcerans carboxylesterase, LipT 0.0186 0.1002 0.2457
Loa Loa (eye worm) hypothetical protein 0.0186 0.1002 0.0644
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0186 0.1002 0.0644
Loa Loa (eye worm) hypothetical protein 0.1102 1 1
Echinococcus multilocularis carboxylesterase 5A 0.1102 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 200 nM Inhibition of MAGL in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 380 nM Inhibition of ABHD6 in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 5850 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.