Detailed information for compound 1682811

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 434.57 | Formula: C27H34N2O3
  • H donors: 1 H acceptors: 2 LogP: 5.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC1COc2c3n1cc(C(=O)NC14CC5CC(C4)(CC(C1)(C5)C)C)c(=O)c3ccc2
  • InChi: 1S/C27H34N2O3/c1-4-6-18-13-32-21-8-5-7-19-22(21)29(18)12-20(23(19)30)24(31)28-27-11-17-9-25(2,15-27)14-26(3,10-17)16-27/h5,7-8,12,17-18H,4,6,9-11,13-16H2,1-3H3,(H,28,31)
  • InChiKey: BKTJKWJUVAXLAS-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 2 (macrophage) Starlite/ChEMBL References
Rattus norvegicus Cannabinoid CB1 receptor Starlite/ChEMBL References
Homo sapiens cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Rattus norvegicus Cannabinoid CB2 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Cannabinoid CB2 receptor   360 aa 360 aa 23.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cannabinoid CB2 receptor   360 aa 323 aa 22.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cannabinoid CB2 receptor   360 aa 370 aa 23.8 %
Echinococcus granulosus neuropeptide receptor Cannabinoid CB2 receptor   360 aa 337 aa 24.0 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 330 aa 20.9 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 297 aa 21.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cannabinoid CB2 receptor   360 aa 311 aa 20.6 %
Loa Loa (eye worm) neuropeptide F receptor Cannabinoid CB2 receptor   360 aa 348 aa 24.7 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 327 aa 19.6 %
Echinococcus multilocularis allatostatin A receptor Cannabinoid CB2 receptor   360 aa 342 aa 22.8 %
Schistosoma mansoni opsin-like receptor Cannabinoid CB2 receptor   360 aa 314 aa 22.0 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 389 aa 21.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Cannabinoid CB2 receptor   360 aa 370 aa 23.5 %
Echinococcus granulosus allatostatin A receptor Cannabinoid CB2 receptor   360 aa 363 aa 22.9 %
Echinococcus multilocularis neuropeptide receptor Cannabinoid CB2 receptor   360 aa 299 aa 24.7 %
Onchocerca volvulus Phospholipase d-related homolog Cannabinoid CB2 receptor   360 aa 309 aa 23.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0037 0.0193 0.0193
Echinococcus multilocularis lysosomal alpha glucosidase 0.0131 0.1289 0.1289
Echinococcus multilocularis neutral alpha glucosidase AB 0.0029 0.0108 0.0108
Schistosoma mansoni aldehyde dehydrogenase 0.0044 0.0285 0.0285
Mycobacterium ulcerans aldehyde dehydrogenase 0.0044 0.0285 0.5
Echinococcus granulosus muscleblind protein 0.022 0.2313 0.2313
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0198 0.0198
Brugia malayi Glycosyl hydrolases family 31 protein 0.0029 0.0108 0.0108
Brugia malayi Glycosyl hydrolases family 31 protein 0.0131 0.1289 0.1289
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0044 0.0285 0.5
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0345 0.3759 0.3759
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0044 0.0285 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0131 0.1289 0.1289
Trypanosoma cruzi hypothetical protein, conserved 0.0029 0.0108 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0029 0.0108 0.5
Loa Loa (eye worm) hypothetical protein 0.022 0.2313 0.2313
Schistosoma mansoni aldehyde dehydrogenase 0.0044 0.0285 0.0285
Echinococcus multilocularis muscleblind protein 0.022 0.2313 0.2313
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0044 0.0285 0.0285
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0029 0.0108 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0037 0.0198 0.0198
Trypanosoma brucei glucosidase, putative 0.0029 0.0108 0.5
Echinococcus multilocularis protein will die slowly 0.0886 1 1
Echinococcus granulosus protein will die slowly 0.0886 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0345 0.3759 0.3759
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0029 0.0108 0.5
Onchocerca volvulus 0.0886 1 1
Echinococcus multilocularis muscleblind protein 1 0.022 0.2313 0.2313
Echinococcus granulosus neutral alpha glucosidase AB 0.0029 0.0108 0.0108
Brugia malayi Muscleblind-like protein 0.022 0.2313 0.2313
Brugia malayi Protein kinase domain containing protein 0.0345 0.3759 0.3759
Brugia malayi latrophilin 2 splice variant baaae 0.0025 0.006 0.006
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0037 0.0198 0.0198
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0044 0.0285 0.0285
Echinococcus granulosus lysosomal alpha glucosidase 0.0131 0.1289 0.1289
Loa Loa (eye worm) WD40 repeat protein 0.0886 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0037 0.0198 0.0198
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0037 0.0193 0.0193
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0198 0.0198
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0037 0.0198 0.0198
Echinococcus multilocularis lysosomal alpha glucosidase 0.0131 0.1289 0.1289
Loa Loa (eye worm) hypothetical protein 0.022 0.2313 0.2313
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0029 0.0108 0.0108
Onchocerca volvulus 0.0076 0.0649 0.0649
Mycobacterium ulcerans aldehyde dehydrogenase 0.0044 0.0285 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0037 0.0198 0.0198
Trichomonas vaginalis WD repeat domain, putative 0.0886 1 1
Schistosoma mansoni hypothetical protein 0.0025 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0025 0.006 0.006
Loa Loa (eye worm) hypothetical protein 0.0037 0.0193 0.0193
Mycobacterium ulcerans aldehyde dehydrogenase 0.0044 0.0285 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0037 0.0198 0.0198
Schistosoma mansoni alpha-glucosidase 0.0113 0.1077 0.1077
Schistosoma mansoni alpha-glucosidase 0.0113 0.1077 0.1077
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0037 0.0198 0.0198
Schistosoma mansoni hypothetical protein 0.0886 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0037 0.0193 0.0193
Schistosoma mansoni alpha glucosidase 0.0029 0.0108 0.0108
Toxoplasma gondii aldehyde dehydrogenase 0.0044 0.0285 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 20 nM Agonist activity at human recombinant CB2 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-induced cAMP accumulation ChEMBL. 22738271
Ki (binding) = 3.62 nM Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting ChEMBL. 22738271
Ki (binding) = 10.7 nM Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting ChEMBL. 22738271
Ki (binding) = 200 nM Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting ChEMBL. 22738271
Ki (binding) = 476 nM Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat brain by scintillation counting ChEMBL. 22738271

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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