Detailed information for compound 1740300

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.478 | Formula: C20H30N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c1n(C)nc2
  • InChi: 1S/C20H30N4O2/c1-3-4-9-12-24-14-17(18(25)16-13-21-23(2)20(16)24)19(26)22-15-10-7-5-6-8-11-15/h13-15H,3-12H2,1-2H3,(H,22,26)
  • InChiKey: MNNZEZWGQJQHEV-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
Rattus norvegicus Cannabinoid CB2 receptor Starlite/ChEMBL References
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

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
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 389 aa 21.1 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 297 aa 21.9 %
Loa Loa (eye worm) neuropeptide F receptor Cannabinoid CB2 receptor   360 aa 348 aa 24.7 %
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 Phospholipase d-related homolog Cannabinoid CB2 receptor   360 aa 309 aa 23.3 %
Echinococcus multilocularis neuropeptide receptor Cannabinoid CB2 receptor   360 aa 299 aa 24.7 %
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 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cannabinoid CB2 receptor   360 aa 370 aa 23.8 %
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:K04209 neuropeptide Y receptor, invertebrate, putative Cannabinoid CB2 receptor   360 aa 311 aa 20.6 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 327 aa 19.6 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 330 aa 20.9 %
Echinococcus granulosus neuropeptide receptor Cannabinoid CB2 receptor   360 aa 337 aa 24.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis inhibitor of apoptosis protein 0.0394 0.5 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0394 0.5 0.5
Onchocerca volvulus Deterin homolog 0.0394 0.5 0.5
Schistosoma mansoni inhibitor of apoptosis protein 0.0394 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0394 0.5 0.5
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0394 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0394 0.5 0.5
Onchocerca volvulus 0.0394 0.5 0.5
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0394 0.5 0.5
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0394 0.5 0.5
Echinococcus granulosus inhibitor of apoptosis protein 0.0394 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0394 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 404 nM Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis ChEMBL. 23350768
Emax (functional) = 56 % Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated [3H]cyclic-AMP accumulation by scintillation counting analysis relative to WIN 55,212-2 ChEMBL. 23350768
Ki (binding) = 103 nM Displacement of [3H]CP-55,940 from human recombinant CB2 receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis ChEMBL. 23350768
Ki (binding) = 130 nM Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis ChEMBL. 23350768
Ki (binding) = 4550 nM Displacement of [3H]CP-55,940 from human recombinant CB1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis ChEMBL. 23350768
Ki (binding) = 5200 nM Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis ChEMBL. 23350768

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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