Detailed information for compound 1108349

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 552.572 | Formula: C29H32N2O9
  • H donors: 1 H acceptors: 4 LogP: 4.47 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1OC)C(c1ccc(c(c1)OC)OC)(C1CCN(CC1)C(=O)Oc1ccc(cc1)[N+](=O)[O-])O
  • InChi: 1S/C29H32N2O9/c1-36-24-11-5-20(17-26(24)38-3)29(33,21-6-12-25(37-2)27(18-21)39-4)19-13-15-30(16-14-19)28(32)40-23-9-7-22(8-10-23)31(34)35/h5-12,17-19,33H,13-16H2,1-4H3
  • InChiKey: MVYBTKBQHTXWBA-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
Mus musculus abhydrolase domain containing 6 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
Trypanosoma brucei 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
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
Mycobacterium leprae 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
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD Get druggable targets OG5_134412 All targets in OG5_134412
Leishmania infantum 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
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
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
Leishmania donovani 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
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
Trypanosoma brucei 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
Leishmania mexicana 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
Mycobacterium ulcerans lysophospholipase Get druggable targets OG5_127037 All targets in OG5_127037
Plasmodium falciparum esterase, putative Get druggable targets OG5_127037 All targets in OG5_127037
Mycobacterium tuberculosis 4,9-DHSA hydrolase Get druggable targets OG5_134412 All targets in OG5_134412
Trichomonas vaginalis valacyclovir hydrolase, 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
Leishmania braziliensis 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
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
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
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
Trypanosoma brucei gambiense 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 vivax hypothetical protein, conserved monoglyceride lipase 258 aa 241 aa 22.0 %
Plasmodium falciparum epoxide hydrolase 2 abhydrolase domain containing 6 336 aa 295 aa 19.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0743 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0316 0.5908 1
Plasmodium falciparum lysophospholipase, putative 0.0084 0.0743 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0166 0.2574 0.1858
Brugia malayi MH2 domain containing protein 0.0125 0.1649 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.009 0.088 0.5
Plasmodium falciparum lysophospholipase, putative 0.0084 0.0743 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0.0743 0.1152
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0.0743 0.5
Toxoplasma gondii hypothetical protein 0.0051 0 0.5
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0499 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.1649 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0316 0.5908 1
Plasmodium falciparum lysophospholipase, putative 0.0084 0.0743 0.5
Plasmodium falciparum esterase, putative 0.0084 0.0743 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0743 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0743 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0149 0.2198 0.2816
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0743 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0316 0.5908 1
Leishmania major mitochondrial DNA polymerase beta 0.0316 0.5908 1
Mycobacterium ulcerans hypothetical protein 0.0166 0.2574 0.1978
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.0743 0.5
Plasmodium vivax PST-A protein 0.0084 0.0743 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.1649 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0149 0.2198 0.3643
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0149 0.2198 0.2816
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0743 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.0743 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.0743 0.5
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.0743 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1300 nM Inhibition of MAGL in mouse brain membrane ChEMBL. 20099888
IC50 (binding) = 6960 nM Inhibition of ABHD6 in mouse brain membrane ChEMBL. 20099888
IC50 (binding) > 50 uM Inhibition of FAAH 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.