Detailed information for compound 1635046

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.424 | Formula: C22H24O3
  • H donors: 0 H acceptors: 1 LogP: 4.89 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCC1CCCCO1)/C=C/Cc1ccc(cc1)c1ccccc1
  • InChi: 1S/C22H24O3/c23-22(25-17-21-10-4-5-16-24-21)11-6-7-18-12-14-20(15-13-18)19-8-2-1-3-9-19/h1-3,6,8-9,11-15,21H,4-5,7,10,16-17H2/b11-6+
  • InChiKey: MPENBQWUCYQYMM-IZZDOVSWSA-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
Rattus norvegicus Monoglyceride lipase 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
Plasmodium falciparum lysophospholipase, 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
Trypanosoma brucei 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
Leishmania major 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
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing 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
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
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium tuberculosis Possible lysophospholipase 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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 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 brucei gambiense 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 lysophospholipase, 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
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
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium ulcerans 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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 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
Candida albicans similar to YJU3 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
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
Plasmodium falciparum esterase, 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
Candida albicans similar to S. cerevisiae YOR084W Monoglyceride lipase   303 aa 303 aa 23.4 %
Plasmodium falciparum esterase, putative Monoglyceride lipase   303 aa 273 aa 19.0 %
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase Monoglyceride lipase   303 aa 250 aa 21.2 %
Trypanosoma cruzi Serine peptidase, Clan SC, Family S09X, putative Monoglyceride lipase   303 aa 245 aa 23.3 %
Plasmodium falciparum epoxide hydrolase 2 Monoglyceride lipase   303 aa 254 aa 22.4 %
Plasmodium vivax PST-A protein Monoglyceride lipase   303 aa 257 aa 21.0 %
Plasmodium vivax hypothetical protein, conserved Monoglyceride lipase   303 aa 282 aa 20.6 %
Plasmodium falciparum esterase, putative monoglyceride lipase 303 aa 254 aa 19.7 %
Plasmodium vivax lysophospholipase, putative Monoglyceride lipase   303 aa 274 aa 23.4 %
Plasmodium knowlesi lysophospholipase, putative Monoglyceride lipase   303 aa 250 aa 22.4 %
Babesia bovis lysophospholipase, putative Monoglyceride lipase   303 aa 289 aa 22.8 %
Plasmodium knowlesi esterase, putative Monoglyceride lipase   303 aa 259 aa 25.5 %
Plasmodium knowlesi alpha/beta hydrolase, putative Monoglyceride lipase   303 aa 261 aa 21.5 %
Plasmodium vivax PST-A protein Monoglyceride lipase   303 aa 261 aa 24.1 %
Plasmodium knowlesi conserved Plasmodium protein, unknown function Monoglyceride lipase   303 aa 272 aa 20.2 %
Plasmodium berghei prodrug activation and resistance esterase, putative Monoglyceride lipase   303 aa 266 aa 22.9 %
Toxoplasma gondii phospholipase Monoglyceride lipase   303 aa 378 aa 20.9 %
Leishmania braziliensis hypothetical protein, conserved Monoglyceride lipase   303 aa 250 aa 24.8 %
Mycobacterium tuberculosis Possible hydrolase Monoglyceride lipase   303 aa 263 aa 23.2 %
Plasmodium vivax unspecified product Monoglyceride lipase   303 aa 274 aa 23.4 %
Trypanosoma brucei Ankyrin repeats (many copies)/Alpha/beta hydrolase family, putative Monoglyceride lipase   303 aa 276 aa 23.2 %
Mycobacterium ulcerans hydrolase Monoglyceride lipase   303 aa 284 aa 22.5 %
Plasmodium vivax lysophospholipase, putative Monoglyceride lipase   303 aa 361 aa 21.6 %
Plasmodium berghei alpha/beta hydrolase, putative Monoglyceride lipase   303 aa 284 aa 20.4 %
Candida albicans similar to S. cerevisiae YOR084W Monoglyceride lipase   303 aa 303 aa 23.4 %
Plasmodium falciparum esterase, putative Monoglyceride lipase   303 aa 265 aa 21.5 %
Plasmodium knowlesi lysophospholipase, putative Monoglyceride lipase   303 aa 280 aa 23.2 %
Neospora caninum Lysophospholipase, related Monoglyceride lipase   303 aa 380 aa 21.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major monoglyceride lipase, putative 0.0168 0.5 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0168 0.5 0.5
Plasmodium falciparum esterase, putative 0.0168 0.5 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0168 0.5 0.5
Plasmodium vivax PST-A protein 0.0168 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 0.5 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0168 0.5 0.5
Mycobacterium tuberculosis Possible lysophospholipase 0.0168 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 0.5 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0168 0.5 0.5
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0168 0.5 0.5
Plasmodium falciparum lysophospholipase, putative 0.0168 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 0.5 0.5
Plasmodium falciparum lysophospholipase, putative 0.0168 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 0.5 0.5
Plasmodium falciparum lysophospholipase, putative 0.0168 0.5 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 0.5 0.5
Mycobacterium ulcerans lysophospholipase 0.0168 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0168 0.5 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0168 0.5 0.5
Mycobacterium ulcerans hypothetical protein 0.0168 0.5 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0168 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 4 Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy ChEMBL. 22185522
IC50 (binding) = 4.8 Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy ChEMBL. 22185522
IC50 (binding) > 5 Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader ChEMBL. 22185522
IC50 (binding) > 10 uM Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate after 20 mins by microplate reader ChEMBL. 22185522
IC50 (binding) = 16 uM Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy ChEMBL. 22185522
IC50 (binding) > 100 uM Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy ChEMBL. 22185522
Imax (binding) = 59 % Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis at 100 uM after 10 mins by liquid scintillation spectroscopy ChEMBL. 22185522
Inhibition (binding) = 19 % Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis at 100 uM after 10 mins by liquid scintillation spectroscopy ChEMBL. 22185522
Inhibition (binding) = 49 % Inhibition of human recombinant his-tagged MAGL expressed in Escherichia coli assessed as hydrolysis of 4-nitrophenyl acetate at 10 uM after 20 mins by microplate reader ChEMBL. 22185522

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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