Detailed information for compound 1642416

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 300.349 | Formula: C18H20O4
  • H donors: 2 H acceptors: 3 LogP: 2.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(OC(=O)Cc1ccc(cc1)Cc1ccccc1)CO
  • InChi: 1S/C18H20O4/c19-12-17(13-20)22-18(21)11-16-8-6-15(7-9-16)10-14-4-2-1-3-5-14/h1-9,17,19-20H,10-13H2
  • InChiKey: IWKDZKAHQXMICO-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
Rattus norvegicus Monoglyceride lipase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis valacyclovir hydrolase, 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
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
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing 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
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
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
Leishmania braziliensis monoglyceride lipase, 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
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
Trypanosoma brucei gambiense 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 major 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
Plasmodium falciparum esterase, 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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 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 brucei 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
Leishmania infantum 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
Candida albicans similar to YJU3 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
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing 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
Mycobacterium leprae 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
Plasmodium knowlesi lysophospholipase, putative Monoglyceride lipase   303 aa 280 aa 23.2 %
Babesia bovis lysophospholipase, putative Monoglyceride lipase   303 aa 289 aa 22.8 %
Candida albicans similar to S. cerevisiae YOR084W Monoglyceride lipase   303 aa 303 aa 23.4 %
Neospora caninum Lysophospholipase, related Monoglyceride lipase   303 aa 380 aa 21.1 %
Plasmodium vivax unspecified product Monoglyceride lipase   303 aa 274 aa 23.4 %
Trypanosoma cruzi Serine peptidase, Clan SC, Family S09X, putative Monoglyceride lipase   303 aa 245 aa 23.3 %
Plasmodium vivax PST-A protein Monoglyceride lipase   303 aa 257 aa 21.0 %
Plasmodium berghei alpha/beta hydrolase, putative Monoglyceride lipase   303 aa 284 aa 20.4 %
Plasmodium vivax hypothetical protein, conserved Monoglyceride lipase   303 aa 282 aa 20.6 %
Toxoplasma gondii phospholipase Monoglyceride lipase   303 aa 378 aa 20.9 %
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 falciparum esterase, putative Monoglyceride lipase   303 aa 273 aa 19.0 %
Plasmodium knowlesi lysophospholipase, putative Monoglyceride lipase   303 aa 250 aa 22.4 %
Candida albicans similar to S. cerevisiae YOR084W Monoglyceride lipase   303 aa 303 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 berghei prodrug activation and resistance esterase, putative Monoglyceride lipase   303 aa 266 aa 22.9 %
Plasmodium knowlesi esterase, putative Monoglyceride lipase   303 aa 259 aa 25.5 %
Plasmodium knowlesi conserved Plasmodium protein, unknown function Monoglyceride lipase   303 aa 272 aa 20.2 %
Trichomonas vaginalis Clan SC, family S9, unassigned serine peptidase Monoglyceride lipase   303 aa 250 aa 21.2 %
Plasmodium vivax lysophospholipase, putative Monoglyceride lipase   303 aa 274 aa 23.4 %
Plasmodium falciparum esterase, putative Monoglyceride lipase   303 aa 265 aa 21.5 %
Plasmodium falciparum epoxide hydrolase 2 Monoglyceride lipase   303 aa 254 aa 22.4 %
Mycobacterium tuberculosis Possible hydrolase Monoglyceride lipase   303 aa 263 aa 23.2 %
Leishmania braziliensis hypothetical protein, conserved Monoglyceride lipase   303 aa 250 aa 24.8 %
Plasmodium vivax lysophospholipase, putative Monoglyceride lipase   303 aa 361 aa 21.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0019 0.0802 0.0553
Loa Loa (eye worm) acyl carrier protein 0.001 0.0137 0.0137
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0016 0.0597 0.0933
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0041 0.2589 0.2589
Brugia malayi AMP-binding enzyme family protein 0.0021 0.0982 0.0982
Loa Loa (eye worm) hypothetical protein 0.0045 0.2883 0.2883
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.6031 0.5
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0014 0.0473 0.3373
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0018 0.0751 0.0461
Echinococcus multilocularis muscleblind protein 1 0.0134 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.6031 0.5
Mycobacterium ulcerans hypothetical protein 0.0084 0.6031 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0011 0.0218 0.1555
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0042 0.2693 0.2693
Toxoplasma gondii type I fatty acid synthase, putative 0.0016 0.0586 0.4174
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0021 0.0982 0.1574
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0018 0.0751 0.0461
Mycobacterium ulcerans thioesterase 0.0019 0.0802 0.0553
Schistosoma mansoni jumonji/arid domain-containing protein 0.0032 0.1842 0.3883
Loa Loa (eye worm) PHD-finger family protein 0.0026 0.1403 0.1403
Loa Loa (eye worm) hypothetical protein 0.0031 0.1755 0.1755
Leishmania major monoglyceride lipase, putative 0.0084 0.6031 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0022 0.1099 0.1769
Echinococcus multilocularis PHD finger protein rhinoceros 0.0026 0.1403 0.1002
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0024 0.1209 0.1289
Loa Loa (eye worm) hypothetical protein 0.0045 0.2893 0.2893
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0018 0.0751 0.0461
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.6031 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.2589 0.5459
Loa Loa (eye worm) hypothetical protein 0.0026 0.1403 0.1403
Echinococcus multilocularis muscleblind protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0316 0.0316
Brugia malayi PHD-finger family protein 0.0026 0.1403 0.1403
Mycobacterium ulcerans polyketide synthase 0.0022 0.1099 0.1089
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0022 0.1099 0.1769
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0033 0.1979 0.3238
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0026 0.1403 0.2959
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0021 0.0982 0.0982
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.6031 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0045 0.2883 0.2883
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.6031 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.2589 0.5459
Loa Loa (eye worm) jmjC domain-containing protein 0.0054 0.3623 0.3623
Schistosoma mansoni hypothetical protein 0.0014 0.0447 0.0941
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0013 0.0331 0.0487
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0014 0.0447 0.0447
Schistosoma mansoni hypothetical protein 0.0014 0.0447 0.0941
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0.6031 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0032 0.1842 0.1842
Toxoplasma gondii PHD-finger domain-containing protein 0.0026 0.1403 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0026 0.1403 0.1002
Loa Loa (eye worm) latrophilin receptor protein 2 0.0014 0.0447 0.0447
Schistosoma mansoni jumonji/arid domain-containing protein 0.0032 0.1842 0.3883
Mycobacterium ulcerans Type I modular polyketide synthase 0.0022 0.1099 0.1089
Mycobacterium tuberculosis Probable thioesterase TesA 0.0019 0.0802 0.1274
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0024 0.1209 0.1954
Schistosoma mansoni jumonji domain containing protein 0.0068 0.4743 1
Plasmodium falciparum lysophospholipase, putative 0.0084 0.6031 1
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.6031 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0022 0.1099 0.1089
Plasmodium vivax hypothetical protein, conserved 0.0026 0.1403 0.2327
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.6031 1
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.6031 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.2309 0.2309
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0033 0.1979 0.3238
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0024 0.1209 0.1954
Brugia malayi jmjC domain containing protein 0.0086 0.6146 0.6146
Echinococcus granulosus peregrin 0.0026 0.1403 0.1002
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0.6031 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0045 0.2883 0.2883
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0022 0.1099 0.1089
Schistosoma mansoni hypothetical protein 0.0026 0.1403 0.2959
Brugia malayi Latrophilin receptor protein 2 0.0014 0.0447 0.0447
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0041 0.2589 0.2589
Mycobacterium ulcerans polyketide synthase Pks13 0.0033 0.1979 0.268
Echinococcus multilocularis jumonji domain containing protein 0.0036 0.222 0.1856
Loa Loa (eye worm) fatty acid synthase 0.0022 0.1075 0.1075
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0024 0.1209 0.1954
Plasmodium falciparum phd finger protein, putative 0.0026 0.1403 0.2327
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0022 0.1099 0.1099
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0022 0.1099 0.1769
Schistosoma mansoni hypothetical protein 0.0014 0.0447 0.0941
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0024 0.1209 0.1289
Echinococcus granulosus lysine specific demethylase 5A 0.0032 0.1842 0.1461
Mycobacterium ulcerans thioesterase TesA 0.0019 0.0802 0.0553
Onchocerca volvulus 0.0039 0.2417 0.9285
Loa Loa (eye worm) hypothetical protein 0.0014 0.0447 0.0447
Plasmodium falciparum lysophospholipase, putative 0.0084 0.6031 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0022 0.1099 0.1089
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0086 0.6146 0.5966
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0041 0.2589 0.5459
Brugia malayi latrophilin 2 splice variant baaae 0.0031 0.1755 0.1755
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0022 0.1044 0.1678
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0041 0.2589 0.2243
Echinococcus multilocularis peregrin 0.0026 0.1403 0.1002
Mycobacterium ulcerans Type I modular polyketide synthase 0.0022 0.1099 0.1089
Onchocerca volvulus Alhambra homolog 0.0026 0.1403 0.2727
Mycobacterium ulcerans polyketide synthase 0.0024 0.1209 0.1289
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0024 0.1209 0.1289
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.6031 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0041 0.2589 0.2243
Echinococcus granulosus muscleblind protein 0.0134 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.6031 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0022 0.1099 0.1089
Mycobacterium tuberculosis Possible lysophospholipase 0.0084 0.6031 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0024 0.1209 0.8617
Schistosoma mansoni hypothetical protein 0.0014 0.0447 0.0941
Giardia lamblia PHD finger protein 15 0.0026 0.1403 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0084 0.6031 1
Brugia malayi Bromodomain containing protein 0.0026 0.1403 0.1403
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0045 0.2883 0.2883
Echinococcus multilocularis lysine specific demethylase 5A 0.0032 0.1842 0.1461
Plasmodium falciparum esterase, putative 0.0084 0.6031 1
Plasmodium falciparum lysophospholipase, putative 0.0084 0.6031 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0041 0.2589 0.2243
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0018 0.0774 0.1228
Echinococcus granulosus jumonji domain containing protein 0.0036 0.222 0.1856
Plasmodium vivax PST-A protein 0.0084 0.6031 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0022 0.1044 0.1678
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0041 0.2589 0.2243
Schistosoma mansoni hypothetical protein 0.0031 0.1755 0.3701
Toxoplasma gondii PHD-finger domain-containing protein 0.0026 0.1403 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0024 0.1209 0.1289
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.6031 0.5
Mycobacterium ulcerans lysophospholipase 0.0084 0.6031 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0086 0.6146 0.5966
Mycobacterium leprae Polyketide synthase Pks13 0.0033 0.1979 0.268
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.1209 0.1289
Onchocerca volvulus Fatty acid synthase homolog 0.004 0.2527 1
Brugia malayi jmjC domain containing protein 0.0032 0.1842 0.1842
Loa Loa (eye worm) hypothetical protein 0.0134 1 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) = 6.15 Inhibition of rat brain cytosolic MAGL assessed as [3H]-2-arachidonoyl glycerol hydrolysis after 10 mins by liquid scintillation spectroscopy ChEMBL. 22185522
IC50 (binding) = 0.7 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
Inhibition (binding) < 10 % 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
Inhibition (binding) = 49 % Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis at 100 uM after 10 mins by liquid scintillation spectroscopy 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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