Detailed information for compound 1717830

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 398.46 | Formula: C23H22N6O
  • H donors: 0 H acceptors: 4 LogP: 3.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(n1nnc2c1cccn2)N1CCN(CC1)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C23H22N6O/c30-23(29-20-12-7-13-24-22(20)25-26-29)28-16-14-27(15-17-28)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,21H,14-17H2
  • InChiKey: ZQUPPOYANWLEHS-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible lysophospholipase 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 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
Plasmodium vivax PST-A 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 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 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
Leishmania major 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 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 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
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
Trypanosoma cruzi 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
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
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
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
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 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
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
Trypanosoma brucei 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 falciparum esterase, putative monoglyceride lipase 303 aa 254 aa 19.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2216 0.2065
Plasmodium falciparum esterase, putative 0.0084 0.4429 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0084 0.4429 1
Plasmodium falciparum lysophospholipase, putative 0.0084 0.4429 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.4429 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2216 0.2065
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2216 0.2065
Plasmodium vivax PST-A protein 0.0084 0.4429 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.4429 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2216 0.2065
Mycobacterium ulcerans lysophospholipase 0.0084 0.4429 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0191 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.2216 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0084 0.4429 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.4429 1
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0672 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2216 0.2065
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0672 0.1135
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0672 0.1135
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0021 0.0191 0.5
Mycobacterium ulcerans hypothetical protein 0.0084 0.4429 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0672 0.1135
Plasmodium falciparum lysophospholipase, putative 0.0084 0.4429 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.2216 1
Brugia malayi hypothetical protein 0.0028 0.0672 0.3031
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0191 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0191 0.086
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0672 0.1135
Schistosoma mansoni hypothetical protein 0.0167 1 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0084 0.4429 1
Echinococcus multilocularis geminin 0.0167 1 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0084 0.4429 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2216 0.2065
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.4429 1
Plasmodium falciparum lysophospholipase, putative 0.0084 0.4429 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.4429 1
Leishmania major hypothetical protein, conserved 0.0028 0.0672 0.1135
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2216 0.2065
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0084 0.4429 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.4429 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0672 0.2376
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.4429 1
Trypanosoma brucei monoglyceride lipase, putative 0.0084 0.4429 1
Leishmania major monoglyceride lipase, putative 0.0084 0.4429 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0084 0.4429 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0672 0.1135
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0672 0.1135
Schistosoma mansoni hypothetical protein 0.0167 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0084 0.4429 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 nM Inhibition of MAGL ChEMBL. 23036333
Inhibition (binding) Inhibition of FAAH ChEMBL. 23036333

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.