Detailed information for compound 1098437

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.453 | Formula: C25H22N2O4
  • H donors: 0 H acceptors: 3 LogP: 5.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC(=C(c2ccccc2)c2ccccc2)CC1)Oc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C25H22N2O4/c28-25(31-23-13-11-22(12-14-23)27(29)30)26-17-15-21(16-18-26)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14H,15-18H2
  • InChiKey: PSCYVLDWGJFURN-UHFFFAOYSA-N  


Substructure search Similarity search

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 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
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
Trichomonas vaginalis conserved hypothetical 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
Leishmania braziliensis monoglyceride lipase, putative 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
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
Trypanosoma brucei monoglyceride lipase, putative 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
Mycobacterium tuberculosis Possible lysophospholipase 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
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
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
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 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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 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
Trypanosoma cruzi monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium tuberculosis 4,9-DHSA hydrolase Get druggable targets OG5_134412 All targets in OG5_134412
Plasmodium falciparum lysophospholipase, 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
Brugia malayi amidase 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
Plasmodium falciparum lysophospholipase, 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 mexicana monoglyceride lipase, 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
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
Trichomonas vaginalis valacyclovir hydrolase, 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
Mycobacterium ulcerans lysophospholipase 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
Plasmodium vivax PST-A 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
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
Trypanosoma brucei gambiense monoglyceride lipase, putative 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum epoxide hydrolase 2 abhydrolase domain containing 6 336 aa 295 aa 19.7 %
Trypanosoma cruzi amidase, putative fatty acid amide hydrolase 579 aa 467 aa 26.6 %
Plasmodium vivax hypothetical protein, conserved monoglyceride lipase 258 aa 241 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0135 0.0135
Loa Loa (eye worm) jmjC domain-containing protein 0.012 0.1539 0.3382
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0257 0.0257
Onchocerca volvulus 0.023 0.3228 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.1579 0.3471
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0065 0.0432
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0058 0.0585 0.1285
Plasmodium vivax hypothetical protein, conserved 0.0058 0.0585 0.5951
Entamoeba histolytica hypothetical protein 0.0037 0.0257 0.2431
Echinococcus granulosus snurportin 1 0.0317 0.455 0.455
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0773 0.0773
Schistosoma mansoni importin beta-1 0.003 0.0144 0.0144
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0024 0.0052
Echinococcus granulosus PHD finger protein rhinoceros 0.0058 0.0585 0.0585
Echinococcus multilocularis jumonji domain containing protein 0.0081 0.0936 0.0936
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0135 0.0135
Echinococcus multilocularis snurportin 1 0.0317 0.455 0.455
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0065 0.0664
Plasmodium falciparum importin beta, putative 0.003 0.0144 0.1466
Onchocerca volvulus 0.0029 0.0135 0.0417
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0065 0.0432
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0982 0.2992
Brugia malayi Importin beta-1 subunit 0.003 0.0144 0.0515
Schistosoma mansoni ran 0.0022 0.0024 0.0024
Plasmodium falciparum lysophospholipase, putative 0.0084 0.0982 1
Brugia malayi Bromodomain containing protein 0.0058 0.0585 0.2089
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0024 0.0242
Plasmodium falciparum phd finger protein, putative 0.0058 0.0585 0.5951
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.1579 0.1579
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0135 0.1977
Toxoplasma gondii PHD-finger domain-containing protein 0.0058 0.0585 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0065 0.0143
Trichomonas vaginalis set domain proteins, putative 0.023 0.3228 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.0982 1
Echinococcus granulosus transcription factor Dp 1 0.0037 0.026 0.026
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0191 0.2623 0.2623
Entamoeba histolytica hypothetical protein 0.0037 0.0257 0.2431
Schistosoma mansoni hypothetical protein 0.0037 0.0257 0.0257
Echinococcus multilocularis neuropeptide receptor A26 0.0475 0.6992 0.6992
Plasmodium falciparum lysophospholipase, putative 0.0084 0.0982 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0024 0.0024
Loa Loa (eye worm) hypothetical protein 0.01 0.1225 0.2692
Brugia malayi PHD-finger family protein 0.0058 0.0585 0.2089
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0058 0.0106
Echinococcus granulosus importin subunit beta 1 0.003 0.0144 0.0144
Plasmodium falciparum lysophospholipase, putative 0.0084 0.0982 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.0675 0.6792
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.0982 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.0675 0.2412
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0982 0.2992
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0024 0.0024
Echinococcus multilocularis PHD finger protein rhinoceros 0.0058 0.0585 0.0585
Plasmodium vivax importin-beta 2, putative 0.003 0.0144 0.1466
Entamoeba histolytica hypothetical protein 0.0037 0.0257 0.2431
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0257 0.0257
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0.0982 0.2992
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.0675 0.0675
Entamoeba histolytica hypothetical protein 0.0024 0.0058 0.0356
Leishmania major hypothetical protein, conserved 0.0025 0.0065 0.0432
Onchocerca volvulus Alhambra homolog 0.0058 0.0585 0.1811
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0144 0.2144
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0024 0.0085
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0024 0.0242
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0.0982 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.0675 0.1483
Brugia malayi RNA, U transporter 1 0.0084 0.0984 0.3515
Plasmodium vivax SET domain protein, putative 0.0029 0.0135 0.137
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.2798 0.615
Leishmania major importin beta-1 subunit, putative 0.0024 0.0058 0.0356
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0144 0.1254
Schistosoma mansoni lipoxygenase 0.0121 0.1551 0.1551
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0064 0.0675 0.6792
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0058 0.0585 0.0585
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0135 0.0135
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0065 0.0432
Loa Loa (eye worm) hypothetical protein 0.003 0.0144 0.0316
Brugia malayi Pre-SET motif family protein 0.0029 0.0135 0.0481
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.009 0.1077 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0135 0.0135
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0121 0.1551 0.1551
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0135 0.0135
Toxoplasma gondii PHD-finger domain-containing protein 0.0058 0.0585 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0982 0.2992
Brugia malayi hypothetical protein 0.0037 0.0257 0.0918
Loa Loa (eye worm) PHD-finger family protein 0.0058 0.0585 0.1285
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.0675 0.0675
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.1579 0.1579
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0675 0.6792
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.0982 1
Plasmodium vivax PST-A protein 0.0084 0.0982 1
Brugia malayi jmjC domain containing protein 0.0191 0.2623 0.9375
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0773 0.1699
Echinococcus multilocularis microtubule associated protein 2 0.0671 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0982 0.2992
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0675 0.6792
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.0982 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.1579 0.1579
Schistosoma mansoni ran 0.0022 0.0024 0.0024
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.1579 0.1579
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0058 0.0356
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0065 0.0664
Echinococcus granulosus neuropeptide receptor A26 0.0475 0.6992 0.6992
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0058 0.0106
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0118 0.0118
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.0675 0.0675
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0675 0.6792
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0773 0.0773
Echinococcus granulosus jumonji domain containing protein 0.0081 0.0936 0.0936
Leishmania major monoglyceride lipase, putative 0.0084 0.0982 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.1579 0.1579
Entamoeba histolytica hypothetical protein 0.0037 0.0257 0.2431
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0135 0.0135
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0065 0.0739
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.026 0.026
Schistosoma mansoni jumonji domain containing protein 0.0152 0.202 0.202
Giardia lamblia PHD finger protein 15 0.0058 0.0585 1
Plasmodium falciparum esterase, putative 0.0084 0.0982 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0065 0.0664
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0058 0.0106
Brugia malayi amidase 0.0123 0.1579 0.5644
Schistosoma mansoni hypothetical protein 0.0317 0.455 0.455
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0191 0.2623 0.2623
Echinococcus granulosus neuropeptide s receptor 0.0475 0.6992 0.6992
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0982 0.2992
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0982 0.2992
Echinococcus multilocularis peregrin 0.0058 0.0585 0.0585
Echinococcus multilocularis importin subunit beta 1 0.003 0.0144 0.0144
Brugia malayi jmjC domain containing protein 0.0071 0.0773 0.2763
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0773 0.0773
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0121 0.1551 0.1551
Echinococcus granulosus peregrin 0.0058 0.0585 0.0585
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0499 0.7355 1
Schistosoma mansoni hypothetical protein 0.0058 0.0585 0.0585
Schistosoma mansoni lipoxygenase 0.0085 0.0991 0.0991
Schistosoma mansoni amidase 0.0123 0.1579 0.1579
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0982 0.2992
Echinococcus multilocularis neuropeptide s receptor 0.0475 0.6992 0.6992
Schistosoma mansoni microtubule-associated protein tau 0.0671 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0773 0.0773
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.0499 0.7355 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0135 0.0296
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0135 0.0135
Brugia malayi hypothetical protein 0.0025 0.0065 0.0233
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0144 0.1254
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0317 0.455 1
Brugia malayi Pre-SET motif family protein 0.0202 0.2798 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1300 nM Inhibition of ABHD6 in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 1390 nM Inhibition of MAGL in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 3500 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.

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