Detailed information for compound 1073512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 330.464 | Formula: C20H30N2O2
  • H donors: 1 H acceptors: 1 LogP: 3.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCCCC1C(=O)Nc1ccc(c(c1)CN1CCOCC1)C
  • InChi: 1S/C20H30N2O2/c1-15-7-8-18(13-17(15)14-22-9-11-24-12-10-22)21-20(23)19-6-4-3-5-16(19)2/h7-8,13,16,19H,3-6,9-12,14H2,1-2H3,(H,21,23)
  • InChiKey: DJDCZALMEJMMLS-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
Homo sapiens cannabinoid receptor 2 (macrophage) 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
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1196 0.1369
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.8741 1
Schistosoma mansoni hypothetical protein 0.0016 0.0352 0.2163
Brugia malayi hypothetical protein 0.0035 0.121 0.1384
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1924 0.2201
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0932 0.5726
Entamoeba histolytica hypothetical protein 0.0035 0.121 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0932 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.0352 0.2163
Entamoeba histolytica hypothetical protein 0.0035 0.121 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1628 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1196 0.1369
Brugia malayi Pre-SET motif family protein 0.0029 0.0932 0.1067
Brugia malayi MH2 domain containing protein 0.0122 0.513 0.587
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0932 0.5726
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.121 0.7428
Schistosoma mansoni hypothetical protein 0.0016 0.0352 0.2163
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0352 0.2163
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.121 0.7428
Schistosoma mansoni hypothetical protein 0.0016 0.0352 0.2163
Echinococcus granulosus GPCR family 2 0.0016 0.0352 0.2163
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1628 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0884 0.543
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.121 0.7428
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1628 1
Schistosoma mansoni hypothetical protein 0.0035 0.1196 0.7347
Entamoeba histolytica hypothetical protein 0.0035 0.121 0.5
Plasmodium vivax SET domain protein, putative 0.0029 0.0932 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.1628 0.1863
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0352 0.2163
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0352 0.2163
Loa Loa (eye worm) hypothetical protein 0.0016 0.0352 0.0403
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.1628 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0932 0.5726
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0932 0.5726
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.1628 0.1863
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1924 0.2201
Loa Loa (eye worm) hypothetical protein 0.0029 0.0932 0.1067
Echinococcus multilocularis GPCR, family 2 0.0016 0.0352 0.2163
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0352 0.0403
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0352 0.0403
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0932 0.5726
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.1628 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1628 1
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0352 0.0403
Schistosoma mansoni hypothetical protein 0.0035 0.121 0.7428
Loa Loa (eye worm) hypothetical protein 0.0051 0.1924 0.2201
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.1628 1
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.513 0.587
Brugia malayi Pre-SET motif family protein 0.0202 0.8741 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1924 0.2201
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0932 0.5726
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0352 0.2163
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.513 0.587
Entamoeba histolytica hypothetical protein 0.0035 0.121 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0932 0.5726

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 76 nM Agonist activity at human CB2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay ChEMBL. 19646869
Ki (binding) = 70 nM Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells ChEMBL. 19646869
Ki (binding) = 1600 nM Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cells ChEMBL. 19646869

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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