Detailed information for compound 1641505

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.467 | Formula: C23H28O3
  • H donors: 0 H acceptors: 1 LogP: 5.05 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCC1CCCCO1)CCCc1ccc(cc1)Cc1ccccc1
  • InChi: 1S/C23H28O3/c24-23(26-18-22-10-4-5-16-25-22)11-6-9-19-12-14-21(15-13-19)17-20-7-2-1-3-8-20/h1-3,7-8,12-15,22H,4-6,9-11,16-18H2
  • InChiKey: APPKTFBJYNMGKU-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
Homo sapiens monoglyceride lipase Starlite/ChEMBL References
Rattus norvegicus Monoglyceride lipase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei 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 gambiense monoglyceride lipase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium ulcerans 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
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
Trypanosoma brucei gambiense 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
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
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
Leishmania infantum 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 cruzi 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
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
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
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
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 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
Trypanosoma brucei 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
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
Plasmodium vivax PST-A protein 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
Mycobacterium ulcerans hypothetical 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 tuberculosis Possible lysophospholipase 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
Babesia bovis lysophospholipase, putative Monoglyceride lipase   303 aa 289 aa 22.8 %
Plasmodium knowlesi lysophospholipase, putative Monoglyceride lipase   303 aa 250 aa 22.4 %
Plasmodium falciparum esterase, putative monoglyceride lipase 303 aa 254 aa 19.7 %
Toxoplasma gondii phospholipase Monoglyceride lipase   303 aa 378 aa 20.9 %
Plasmodium vivax PST-A protein Monoglyceride lipase   303 aa 257 aa 21.0 %
Plasmodium vivax lysophospholipase, putative Monoglyceride lipase   303 aa 274 aa 23.4 %
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase Monoglyceride lipase   303 aa 250 aa 21.2 %
Plasmodium falciparum epoxide hydrolase 2 Monoglyceride lipase   303 aa 254 aa 22.4 %
Trypanosoma cruzi Serine peptidase, Clan SC, Family S09X, putative Monoglyceride lipase   303 aa 245 aa 23.3 %
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 %
Plasmodium falciparum esterase, putative Monoglyceride lipase   303 aa 265 aa 21.5 %
Neospora caninum Lysophospholipase, related Monoglyceride lipase   303 aa 380 aa 21.1 %
Plasmodium knowlesi lysophospholipase, putative Monoglyceride lipase   303 aa 280 aa 23.2 %
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 %
Mycobacterium tuberculosis Possible hydrolase Monoglyceride lipase   303 aa 263 aa 23.2 %
Candida albicans similar to S. cerevisiae YOR084W Monoglyceride lipase   303 aa 303 aa 23.4 %
Plasmodium vivax unspecified product Monoglyceride lipase   303 aa 274 aa 23.4 %
Mycobacterium ulcerans hydrolase Monoglyceride lipase   303 aa 284 aa 22.5 %
Trypanosoma brucei Ankyrin repeats (many copies)/Alpha/beta hydrolase family, putative Monoglyceride lipase   303 aa 276 aa 23.2 %
Leishmania braziliensis hypothetical protein, conserved Monoglyceride lipase   303 aa 250 aa 24.8 %
Plasmodium vivax hypothetical protein, conserved Monoglyceride lipase   303 aa 282 aa 20.6 %
Plasmodium knowlesi alpha/beta hydrolase, putative Monoglyceride lipase   303 aa 261 aa 21.5 %
Plasmodium knowlesi esterase, putative Monoglyceride lipase   303 aa 259 aa 25.5 %
Plasmodium vivax PST-A protein Monoglyceride lipase   303 aa 261 aa 24.1 %
Plasmodium berghei prodrug activation and resistance esterase, putative Monoglyceride lipase   303 aa 266 aa 22.9 %
Plasmodium knowlesi conserved Plasmodium protein, unknown function Monoglyceride lipase   303 aa 272 aa 20.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0168 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0168 1 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0026 0.1022 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0026 0.1022 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.1069 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0168 1 0.5
Onchocerca volvulus 0.0026 0.1022 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0027 0.1069 0.9999
Mycobacterium ulcerans lysophospholipase 0.0168 1 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0026 0.1022 0.5
Echinococcus granulosus short transient receptor potential channel 6 0.0027 0.1069 0.9999
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0168 1 1
Schistosoma mansoni transient receptor potential channel 0.0026 0.1022 0.0001
Trichomonas vaginalis conserved hypothetical protein 0.0168 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0026 0.1022 0.1022
Trypanosoma brucei monoglyceride lipase, putative 0.0168 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0027 0.1069 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 1 1
Leishmania major monoglyceride lipase, putative 0.0168 1 1
Plasmodium falciparum esterase, putative 0.0168 1 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0026 0.1022 0.5
Toxoplasma gondii hypothetical protein 0.0026 0.1022 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0026 0.1022 0.5
Leishmania major hypothetical protein, unknown function 0.0026 0.1022 0.1022
Loa Loa (eye worm) hypothetical protein 0.0026 0.1022 0.0001
Trypanosoma brucei monoglyceride lipase, putative 0.0168 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0026 0.1022 0.0001
Toxoplasma gondii transporter, cation channel family protein 0.0026 0.1022 0.5
Plasmodium vivax PST-A protein 0.0168 1 0.5
Toxoplasma gondii hypothetical protein 0.0026 0.1022 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0026 0.1022 0.0001
Leishmania major hypothetical protein, conserved 0.0026 0.1022 0.1022
Loa Loa (eye worm) hypothetical protein 0.0026 0.1022 0.0001
Plasmodium falciparum lysophospholipase, putative 0.0168 1 0.5
Schistosoma mansoni transient receptor potential channel 0.0026 0.1022 0.0001
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 1 1
Schistosoma mansoni transient receptor potential channel 0.0027 0.1069 1
Plasmodium falciparum lysophospholipase, putative 0.0168 1 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0026 0.1022 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0168 1 1
Plasmodium falciparum lysophospholipase, putative 0.0168 1 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0027 0.1069 1
Brugia malayi olfactory channel protein osm-9 0.0027 0.1069 1
Trichomonas vaginalis conserved hypothetical protein 0.0168 1 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0168 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0026 0.1022 0.0001
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0168 1 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0027 0.1069 1

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) = 4.93 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) = 12 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) = 72 % 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) = 13 % 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) = 14 % 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.