Detailed information for compound 1719922

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.596 | Formula: C22H26N4O4S2
  • H donors: 0 H acceptors: 4 LogP: 5.46 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C)Sc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
  • InChi: 1S/C22H26N4O4S2/c1-22(2,3)17-6-4-16(5-7-17)15-23-10-12-24(13-11-23)21(31)32-20-9-8-18(25(27)28)14-19(20)26(29)30/h4-9,14H,10-13,15H2,1-3H3
  • InChiKey: XULZCLWLNCEQIA-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
Homo sapiens fatty acid amide hydrolase Starlite/ChEMBL 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
Echinococcus granulosus 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
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
Trypanosoma cruzi monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 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
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
Brugia malayi amidase 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
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
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
Echinococcus multilocularis 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
Schistosoma mansoni 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
Trypanosoma brucei 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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 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 braziliensis 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
Schistosoma japonicum ko:K01175 fatty acid amide hydrolase [EC:3.1.-.-], 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 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
Echinococcus multilocularis fatty acid amide hydrolase 1 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
Leishmania major 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 esterase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium ulcerans lysophospholipase 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 tuberculosis Possible lysophospholipase 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
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 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
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 japonicum Fatty-acid amide hydrolase 1, putative Get druggable targets OG5_127783 All targets in OG5_127783
Loa Loa (eye worm) hypothetical protein 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
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
Mycobacterium ulcerans hypothetical protein 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
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 %
Leishmania major hypothetical protein, conserved fatty acid amide hydrolase 579 aa 471 aa 26.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0267 0.4687 0.4687
Schistosoma mansoni nuclear hormone receptor 0.0267 0.4687 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0126 0.0089 0.0166
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0267 0.4687 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0126 0.0089 0.0166
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0267 0.4687 0.8676
Brugia malayi nuclear hormone receptor family member nhr-6 0.0126 0.0089 0.0089
Echinococcus granulosus nuclear receptor nhr 48 0.0126 0.0089 0.0166
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0126 0.0089 0.0191
Brugia malayi Steroid receptor seven-up type 2 0.0267 0.4687 0.4687
Brugia malayi nuclear receptor NHR-88 0.0267 0.4687 0.4687
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0141 0.0582 0.1241
Brugia malayi Nuclear hormone receptor-like 1 0.0141 0.0582 0.0582
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0267 0.4687 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0267 0.4687 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0141 0.0582 0.1241
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0267 0.4687 0.4687
Brugia malayi nuclear hormone receptor 0.0126 0.0089 0.0089
Loa Loa (eye worm) nuclear hormone receptor 0.0126 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0141 0.0582 0.0582
Echinococcus multilocularis thyroid hormone receptor alpha 0.0267 0.4687 1
Schistosoma mansoni nuclear hormone receptor 0.0126 0.0089 0.0191
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0267 0.4687 0.4687
Schistosoma mansoni nuclear receptor nhr-48 0.0126 0.0089 0.0191
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0267 0.4687 0.8676
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0267 0.4687 0.4687
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Onchocerca volvulus 0.0267 0.4687 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0126 0.0089 0.0191
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0267 0.4687 0.8676
Echinococcus granulosus Nuclear hormone receptor HR96 0.0126 0.0089 0.0166
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0267 0.4687 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.0582 0.0582
Brugia malayi hypothetical protein 0.0141 0.0582 0.0582
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0126 0.0089 0.0191
Schistosoma mansoni coup transcription factor 0.0267 0.4687 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0267 0.4687 0.4687
Brugia malayi Nuclear hormone receptor-like 1 0.0141 0.0582 0.0582
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0141 0.0582 0.0582
Loa Loa (eye worm) hypothetical protein 0.0267 0.4687 0.4687
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0267 0.4687 0.4687
Brugia malayi ecdysone receptor 0.0126 0.0089 0.0089
Brugia malayi nuclear receptor RXR 0.0126 0.0089 0.0089
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0267 0.4687 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0289 0.5402 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.0582 0.0582
Loa Loa (eye worm) hypothetical protein 0.0267 0.4687 0.4687
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0267 0.4687 0.8676
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0126 0.0089 0.0191
Schistosoma mansoni nuclear hormone receptor 0.0126 0.0089 0.0191
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0267 0.4687 0.4687
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0126 0.0089 0.0191
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0126 0.0089 0.0089
Brugia malayi nuclear receptor NHR-88 0.0126 0.0089 0.0089
Echinococcus multilocularis nuclear receptor nhr 48 0.0126 0.0089 0.0191
Brugia malayi orphan nuclear receptor NR2E1 0.0126 0.0089 0.0089
Brugia malayi Nuclear hormone receptor E75 0.0126 0.0089 0.0089
Schistosoma mansoni steroid hormone receptor ad4bp 0.0267 0.4687 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0267 0.4687 0.4687
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0126 0.0089 0.0191
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0267 0.4687 0.4687
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0267 0.4687 0.4687
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0267 0.4687 1
Brugia malayi nuclear hormone receptor 0.0267 0.4687 0.4687
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0126 0.0089 0.0089
Schistosoma mansoni nuclear receptor 0.0126 0.0089 0.0191
Loa Loa (eye worm) steroid hormone receptor 0.043 1 1
Echinococcus granulosus FTZ F1 alpha 0.0267 0.4687 0.8676
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0267 0.4687 0.8676
Schistosoma mansoni nuclear receptor 0.0126 0.0089 0.0191
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0267 0.4687 0.4687
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0267 0.4687 0.4687
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0141 0.0582 0.1077
Schistosoma mansoni zinc finger protein 0.0126 0.0089 0.0191
Echinococcus granulosus ecdysone induced protein 78C 0.0267 0.4687 0.8676
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0141 0.0582 0.1241
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0267 0.4687 0.4687
Loa Loa (eye worm) DR-78 0.0126 0.0089 0.0089
Brugia malayi hypothetical protein 0.0141 0.0582 0.0582
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0141 0.0582 0.0582
Brugia malayi hypothetical protein 0.0126 0.0089 0.0089
Onchocerca volvulus Protein ultraspiracle homolog 0.0267 0.4687 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0267 0.4687 0.8676
Loa Loa (eye worm) hypothetical protein 0.0141 0.0582 0.0582
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0267 0.4687 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0267 0.4687 1
Schistosoma mansoni thyroid hormone receptor 0.0267 0.4687 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0267 0.4687 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0267 0.4687 0.8676
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0267 0.4687 0.4687
Loa Loa (eye worm) nuclear receptor NHR-67 0.0126 0.0089 0.0089
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0267 0.4687 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0267 0.4687 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0267 0.4687 0.4687
Onchocerca volvulus Bile acid receptor homolog 0.0267 0.4687 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0126 0.0089 0.0191
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0267 0.4687 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0267 0.4687 1
Brugia malayi nuclear receptor NHR-67 0.0126 0.0089 0.0089
Brugia malayi nuclear hormone receptor family member odr-7 0.0126 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Brugia malayi ecdysteroid receptor 0.0267 0.4687 0.4687
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0267 0.4687 0.4687
Brugia malayi Nuclear hormone receptor E75 0.0126 0.0089 0.0089
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0267 0.4687 0.4687
Brugia malayi Nuclear hormone receptor-like 1 0.0267 0.4687 0.4687
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Brugia malayi hypothetical protein 0.0126 0.0089 0.0089
Brugia malayi nuclear receptor RXR 0.0141 0.0582 0.0582
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0267 0.4687 0.4687
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0267 0.4687 1
Schistosoma mansoni retinoic acid receptor RXR 0.0267 0.4687 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0267 0.4687 0.4687
Brugia malayi tailless protein 0.0126 0.0089 0.0089
Schistosoma mansoni RAR-like nuclear receptor 0.0267 0.4687 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0267 0.4687 0.4687
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Brugia malayi photoreceptor-specific nuclear receptor 0.0267 0.4687 0.4687
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0267 0.4687 0.4687
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0267 0.4687 0.4687
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0267 0.4687 0.4687
Loa Loa (eye worm) hypothetical protein 0.0267 0.4687 0.4687
Loa Loa (eye worm) hypothetical protein 0.0267 0.4687 0.4687
Schistosoma mansoni thyroid hormone receptor 0.0267 0.4687 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0267 0.4687 0.4687
Brugia malayi conserved hypotetical protein 0.0126 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0126 0.0089 0.0089
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0126 0.0089 0.0166
Echinococcus multilocularis FTZ F1 alpha 0.0267 0.4687 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.76 Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]ethanolamine after 10 mins by liquid scintillation counter ChEMBL. 22651858
IC50 (binding) = 6.81 Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins by liquid scintillation counter ChEMBL. 22651858
Inhibition (binding) Inhibition of MAGL at 10'-4.5 to 10'-5 M after 30 mins by liquid scintillation counter in presence of DTT ChEMBL. 22651858
Inhibition (binding) Inhibition of MAGL at 10'-8.5 M after 30 mins by liquid scintillation counter ChEMBL. 22651858
Inhibition (binding) Irreversible inhibition of MAGL at 10'-8.5 M measured after 300 times dilution ChEMBL. 22651858

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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