Detailed information for compound 1098676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.485 | Formula: C22H21N3O4S
  • H donors: 0 H acceptors: 3 LogP: 4.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)Cc1ccc(s1)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C22H21N3O4S/c26-22(29-19-8-6-18(7-9-19)25(27)28)24-14-12-23(13-15-24)16-20-10-11-21(30-20)17-4-2-1-3-5-17/h1-11H,12-16H2
  • InChiKey: URVANYBEDIYGPU-UHFFFAOYSA-N  


Substructure search Similarity search

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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 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
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 S. cerevisiae YML059C predicted ER hydrolase 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
Onchocerca volvulus Get druggable targets OG5_128271 All targets in OG5_128271
Schistosoma japonicum expressed 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
Mycobacterium tuberculosis 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
Schistosoma mansoni fatty-acid amide hydrolase Get druggable targets OG5_127783 All targets in OG5_127783
Plasmodium falciparum lysophospholipase, 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
Echinococcus multilocularis patatin phospholipase domain containing protein Get druggable targets OG5_128271 All targets in OG5_128271
Mycobacterium tuberculosis Conserved protein Get druggable targets OG5_128271 All targets in OG5_128271
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
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
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 Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative Get druggable targets OG5_128271 All targets in OG5_128271
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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 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
Mycobacterium ulcerans hypothetical protein 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 multilocularis fatty acid amide hydrolase 1 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
Leishmania mexicana 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
Echinococcus multilocularis fatty acid amide hydrolase 1 Get druggable targets OG5_127783 All targets in OG5_127783
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 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
Treponema pallidum hypothetical protein Get druggable targets OG5_128271 All targets in OG5_128271
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 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
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 donovani 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
Leishmania braziliensis 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
Trypanosoma brucei monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Brugia malayi amidase Get druggable targets OG5_127783 All targets in OG5_127783
Plasmodium falciparum esterase, 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
Schistosoma mansoni amidase 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
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 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
Trypanosoma brucei gambiense 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
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
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 ulcerans lysophospholipase 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
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 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
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
Schistosoma japonicum Fatty-acid amide hydrolase 1, putative 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
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
Leishmania major hypothetical protein, conserved 0.0028 0.0205 0.0344
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0.1378 1
Brugia malayi hypothetical protein 0.0028 0.0205 0.0937
Echinococcus granulosus patatin phospholipase domain containing protein 0.0058 0.0826 0.373
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.2185 1
Plasmodium falciparum lysophospholipase, putative 0.0084 0.1378 1
Trypanosoma brucei pyruvate kinase 1, putative 0.0037 0.0392 0.1883
Entamoeba histolytica hypothetical protein 0.0026 0.0163 0.0022
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0205 0.1365
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.1378 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0392 0.1725
Leishmania major pyruvate kinase 0.0037 0.0392 0.1883
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.01 0.0379
Brugia malayi Pyruvate kinase, M2 isozyme 0.0037 0.0392 0.1793
Echinococcus multilocularis patatin phospholipase domain containing protein 0.0058 0.0826 0.373
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0.1378 1
Plasmodium vivax PST-A protein 0.0084 0.1378 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0205 0.4979
Brugia malayi amidase 0.0123 0.2185 1
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0392 0.1725
Schistosoma mansoni fatty-acid amide hydrolase 0.0123 0.2185 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.2185 1
Brugia malayi Bromodomain containing protein 0.0042 0.0505 0.2311
Schistosoma mansoni amidase 0.0123 0.2185 1
Echinococcus multilocularis pyruvate kinase 0.0019 0.0019 0.0007
Trypanosoma cruzi pyruvate kinase 2, putative 0.0037 0.0392 0.1594
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0123 0.2185 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0163 0.1057
Loa Loa (eye worm) hypothetical protein 0.0092 0.1533 0.6992
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0053 0.0735 0.3309
Echinococcus granulosus pyruvate kinase 0.0019 0.0019 0.0007
Plasmodium falciparum lysophospholipase, putative 0.0084 0.1378 1
Schistosoma mansoni zinc finger protein 0.0022 0.0076 0.0267
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.009 0.1505 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.2185 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0026 0.0163 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.1378 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0026 0.0163 0.3857
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0053 0.0735 0.3309
Mycobacterium tuberculosis Possible lysophospholipase 0.009 0.1505 0.1365
Treponema pallidum hypothetical protein 0.005 0.0663 1
Brugia malayi PHD-finger family protein 0.0027 0.0198 0.0906
Schistosoma mansoni hypothetical protein 0.0023 0.01 0.0379
Echinococcus granulosus pyruvate kinase 0.0037 0.0392 0.1725
Mycobacterium ulcerans lysophospholipase 0.0084 0.1378 0.1235
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative 0.0058 0.0826 0.3781
Leishmania major pyruvate kinase 0.0037 0.0392 0.1883
Loa Loa (eye worm) hypothetical protein 0.0045 0.0561 0.2506
Echinococcus multilocularis pyruvate kinase 0.0019 0.0019 0.0007
Loa Loa (eye worm) hypothetical protein 0.0078 0.1249 0.5678
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.1378 1
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0205 0.0344
Mycobacterium ulcerans pyruvate kinase 0.0037 0.0392 0.0233
Schistosoma mansoni pyruvate kinase 0.0037 0.0392 0.1725
Mycobacterium tuberculosis Conserved protein 0.0058 0.0826 0.0674
Onchocerca volvulus 0.0092 0.1533 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1378 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0205 0.1365
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0144 0.0581
Schistosoma mansoni pyruvate kinase 0.0037 0.0392 0.1725
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.1378 1
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0037 0.0392 0.0233
Echinococcus granulosus pyruvate kinase 0.0019 0.0019 0.0007
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1378 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0826 0.373
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0144 0.0581
Onchocerca volvulus 0.0058 0.0826 0.3806
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0092 0.1533 0.7016
Echinococcus multilocularis pyruvate kinase 0.0037 0.0392 0.1725
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.1378 1
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0499 1 1
Mycobacterium ulcerans hypothetical protein 0.0084 0.1378 0.1235
Echinococcus multilocularis zinc finger protein 0.0022 0.0076 0.0267
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0451 0.1997
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.0996 0.4512
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1378 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1378 1
Trypanosoma brucei pyruvate kinase 1 0.0037 0.0392 0.1883
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.1378 1
Echinococcus multilocularis pyruvate kinase 0.0029 0.0231 0.0981
Echinococcus multilocularis pyruvate kinase 0.0037 0.0392 0.1725
Loa Loa (eye worm) hypothetical protein 0.0047 0.0605 0.2708
Brugia malayi Bromodomain containing protein 0.0083 0.1347 0.6162
Plasmodium vivax pyruvate kinase, putative 0.0037 0.0392 0.2741
Echinococcus granulosus fatty acid amide hydrolase 1 0.0123 0.2185 1
Schistosoma mansoni pyruvate kinase 0.0019 0.0019 0.0007
Echinococcus granulosus L aminoadipate semialdehyde 0.0092 0.1533 0.6992
Mycobacterium leprae Probable pyruvate kinase PykA 0.0037 0.0392 0.1704
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0026 0.0163 0.1057
Schistosoma mansoni bromodomain containing protein 0.007 0.1078 0.489
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0451 0.1997
Chlamydia trachomatis pyruvate kinase 0.0037 0.0392 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0037 0.0392 0.1594
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.1378 1
Plasmodium falciparum pyruvate kinase 0.0037 0.0392 0.2741
Toxoplasma gondii pyruvate kinase PyK1 0.0037 0.0392 1
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0032 0.0065
Loa Loa (eye worm) hypothetical protein 0.0026 0.016 0.0657
Plasmodium falciparum esterase, putative 0.0084 0.1378 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0092 0.1533 0.6992
Loa Loa (eye worm) pyruvate kinase-PB 0.0026 0.016 0.0657
Echinococcus multilocularis L aminoadipate semialdehyde 0.0092 0.1533 0.6992
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0205 0.1365
Loa Loa (eye worm) hypothetical protein 0.0028 0.0205 0.0863
Echinococcus granulosus pyruvate kinase 0.0037 0.0392 0.1725
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0144 0.0581
Leishmania major monoglyceride lipase, putative 0.0084 0.1378 1
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0392 0.1725
Echinococcus granulosus pyruvate kinase 0.0019 0.0019 0.0007
Echinococcus granulosus zinc finger protein 0.0022 0.0076 0.0267
Giardia lamblia Pyruvate kinase 0.0037 0.0392 1
Plasmodium falciparum lysophospholipase, putative 0.0084 0.1378 1
Echinococcus multilocularis pyruvate kinase 0.0019 0.0019 0.0007
Loa Loa (eye worm) pyruvate kinase 0.0037 0.0392 0.1725
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.0996 0.4512
Brugia malayi Pyruvate kinase, muscle isozyme 0.0037 0.0392 0.1793
Loa Loa (eye worm) hypothetical protein 0.0042 0.0507 0.2255
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0026 0.0163 0.3857

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 40 nM Inhibition of FAAH in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 50 nM Inhibition of MAGL in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 80 nM Inhibition of NTE in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 220 nM Inhibition of ABHD6 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.