Detailed information for compound 1653994

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.628 | Formula: C28H39N3O3
  • H donors: 1 H acceptors: 2 LogP: 3.53 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)c1ccc2c(c1)c1CC(CCc1n2C)C1CCOCC1)CCCC(=O)NC1CC1
  • InChi: 1S/C28H39N3O3/c1-3-31(14-4-5-27(32)29-22-8-9-22)28(33)21-7-11-26-24(18-21)23-17-20(6-10-25(23)30(26)2)19-12-15-34-16-13-19/h7,11,18-20,22H,3-6,8-10,12-17H2,1-2H3,(H,29,32)
  • InChiKey: DNVTUOZKJXLMMC-UHFFFAOYSA-N  


Substructure search Similarity search

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 cannabinoid receptor 1 (brain) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0068 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.1691 0.858 0.8577
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0068 1
Echinococcus multilocularis CD36 class B scavenger receptor 0.197 1 1
Schistosoma mansoni hypothetical protein 0.071 0.3571 0.3571
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.0137 0.0137
Schistosoma mansoni Probable protein disulfide-isomerase ER-60 precursor (ERP60) 0.0017 0.0032 0.0032
Schistosoma mansoni CD36-like class B scavenger receptor 0.197 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0068 0.0042
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0629 0.3156 0.3655
Schistosoma mansoni hypothetical protein 0.071 0.3571 0.3571
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0068 0.0042
Trichomonas vaginalis protein disulfide isomerase, putative 0.0017 0.0032 1
Echinococcus granulosus protein disulfide isomerase A3 0.0017 0.0032 0.0032
Onchocerca volvulus Lysosome membrane protein 2 homolog 0.197 1 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0068 0.0042
Loa Loa (eye worm) hypothetical protein 0.197 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0038 0.0137 0.0113
Brugia malayi transglutaminase 0.0017 0.0032 0.0007
Brugia malayi fructose-1,6-bisphosphatase 0.1691 0.858 0.8576
Loa Loa (eye worm) hypothetical protein 0.197 1 1
Schistosoma mansoni CD36-like class B scavenger receptor 0.197 1 1
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0629 0.3156 0.3655
Schistosoma mansoni protein disulfide-isomerase er-60 precursor (erp60) 0.0017 0.0032 0.0032
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0629 0.3156 0.3655
Schistosoma mansoni cd36 antigen 0.0744 0.3743 0.3743
Echinococcus multilocularis geminin 0.071 0.3571 0.3571
Toxoplasma gondii fructose-bisphospatase II 0.1691 0.858 1
Toxoplasma gondii fructose-bisphospatase I 0.0629 0.3156 0.3655
Trichomonas vaginalis protein disulfide isomerase, putative 0.0017 0.0032 1
Brugia malayi hypothetical protein 0.0024 0.0068 0.0044
Echinococcus granulosus geminin 0.071 0.3571 0.3571
Schistosoma mansoni protein disulfide-isomerase 0.0017 0.0032 0.0032
Trichomonas vaginalis protein disulfide isomerase, putative 0.0017 0.0032 1
Echinococcus granulosus CD36 class B scavenger receptor 0.197 1 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.1691 0.858 0.858
Echinococcus granulosus CD36 class B scavenger receptor 0.197 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0038 0.0137 0.0137
Loa Loa (eye worm) hypothetical protein 0.0744 0.3743 0.3729
Entamoeba histolytica thioredoxin, putative 0.0017 0.0032 0.5
Echinococcus granulosus CD36 class B scavenger receptor 0.197 1 1
Brugia malayi hypothetical protein 0.0744 0.3743 0.3727
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.0137 0.0137
Echinococcus multilocularis CD36 class B scavenger receptor 0.197 1 1
Echinococcus granulosus CD36 class B scavenger receptor 0.197 1 1
Echinococcus granulosus protein disulfide isomerase 0.0017 0.0032 0.0032
Schistosoma mansoni fructose-16-bisphosphatase-related 0.1691 0.858 0.858
Echinococcus multilocularis lysosome membrane protein 2 0.197 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0038 0.0137 0.0115
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0068 0.0042
Echinococcus multilocularis CD36 class B scavenger receptor 0.197 1 1
Loa Loa (eye worm) Pdia4 protein 0.0017 0.0032 0.001
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.1748 0.8867 0.8867
Loa Loa (eye worm) hypothetical protein 0.0744 0.3743 0.3729
Loa Loa (eye worm) hypothetical protein 0.0024 0.0068 0.0046
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0038 0.0137 0.0137
Echinococcus granulosus CD36 class B scavenger receptor 0.197 1 1
Leishmania major 0.1691 0.858 1
Loa Loa (eye worm) protein disulfide isomerase 0.0017 0.0032 0.001
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0629 0.3156 0.3655
Loa Loa (eye worm) hypothetical protein 0.197 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0131 0.0611 0.0591
Leishmania major hypothetical protein, conserved 0.0024 0.0068 0.0042
Loa Loa (eye worm) hypothetical protein 0.0744 0.3743 0.3729
Schistosoma mansoni scavenger receptor class B type-2 (sr-B2) 0.197 1 1
Giardia lamblia Protein disulfide isomerase PDI2 0.0017 0.0032 0.5
Echinococcus multilocularis protein disulfide isomerase 0.0017 0.0032 0.0032
Echinococcus granulosus lysosome membrane protein 2 0.197 1 1
Loa Loa (eye worm) transglutaminase 0.0017 0.0032 0.001
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0038 0.0137 0.0137
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0038 0.0137 0.0137
Loa Loa (eye worm) transcription factor SMAD2 0.0131 0.0611 0.0591
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0068 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0038 0.0137 0.0137
Brugia malayi hypothetical protein 0.0744 0.3743 0.3727
Echinococcus multilocularis CD36 class B scavenger receptor 0.197 1 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.1691 0.858 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1691 0.858 1
Echinococcus multilocularis protein disulfide isomerase A3 0.0017 0.0032 0.0032
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.1691 0.858 1
Brugia malayi protein disulphide isomerase 0.0017 0.0032 0.0007
Brugia malayi probable protein disulfide-isomerase 0.0017 0.0032 0.0007
Brugia malayi MH2 domain containing protein 0.0131 0.0611 0.0588
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.1691 0.858 0.858
Echinococcus multilocularis CD36 class B scavenger receptor 0.197 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2.9 nM Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding ChEMBL. 22607668
Emax (functional) = 114 % Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding relative to WIN55212-2 ChEMBL. 22607668
IC50 (binding) > 33 uM Inhibition of human ERG ChEMBL. 22607668
Ki (binding) Binding affinity to human CB2 receptor ChEMBL. 22607668
Ki (binding) = 2.8 nM Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells ChEMBL. 22607668

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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