Detailed information for compound 945165

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.621 | Formula: C29H36N4O4
  • H donors: 1 H acceptors: 3 LogP: 3.59 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)c1cnc2c(c1)cc(c(=O)n2CCN1CCOCC1)C(=O)NC1CCC(CC1)C
  • InChi: 1S/C29H36N4O4/c1-20-3-7-24(8-4-20)31-28(34)26-18-22-17-23(21-5-9-25(36-2)10-6-21)19-30-27(22)33(29(26)35)12-11-32-13-15-37-16-14-32/h5-6,9-10,17-20,24H,3-4,7-8,11-16H2,1-2H3,(H,31,34)
  • InChiKey: KATATUKOZWWQRI-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 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 Nuclear hormone receptor family member nhr-14 0.0154 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0154 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0154 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0154 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0154 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0154 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0154 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0154 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0154 1 1
Onchocerca volvulus 0.0154 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0154 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0154 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0154 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0154 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0154 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0154 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0154 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0154 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0154 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni thyroid hormone receptor 0.0154 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0154 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0154 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0154 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0154 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0154 1 1
Schistosoma mansoni thyroid hormone receptor 0.0154 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0154 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0154 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0154 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0154 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0154 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0154 1 1
Brugia malayi nuclear hormone receptor 0.0154 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0154 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0154 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0154 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0154 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0154 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0154 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0154 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0154 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0154 1 1
Schistosoma mansoni coup transcription factor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0154 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0154 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0154 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0154 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0154 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0154 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0154 1 1
Schistosoma mansoni nuclear hormone receptor 0.0154 1 1
Brugia malayi steroid hormone receptor 0.0154 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0154 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0154 1 1
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0154 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0154 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0154 1 1
Echinococcus granulosus FTZ F1 alpha 0.0154 1 1
Brugia malayi nuclear receptor NHR-88 0.0154 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antagonist activity at human recombinant CB2R expressed in WIN-55212-stimulated U2OS cells assessed as increase in forskolin-mediated cAMP level after 30 mins by time-resolved fluorescence assay ChEMBL. 25272206
IC50 (binding) = 54 nM Antagonist activity at human recombinant CB2R expressed in U2OS cells assessed as inhibition of WIN-55212-induced beta-arrestin-GFP binding to receptor preincubated for 15 mins by fluorescent microscopy ChEMBL. 25272206
Ki (binding) = 1.47 nM HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHEK293PHEK293-HEK2935HEK2935HEK293,HEK2939HEK2934HEK2930HEK293 HEK293fHEK293rHEK293oHEK293mHEK293 HEK293hHEK293uHEK293mHEK293aHEK293nHEK293 HEK293rHEK293eHEK293cHEK293oHEK293mHEK293bHEK293iHEK293nHEK293aHEK293nHEK293tHEK293 HEK293CHEK293BHEK2932HEK293RHEK293 HEK293eHEK293xHEK293pHEK293rHEK293eHEK293sHEK293sHEK293eHEK293dHEK293 HEK293iHEK293nHEK293 HEK293HHEK293EHEK293KHEK293-HEK2932HEK2939HEK2933HEK293 HEK293cHEK293eHEK293lHEK293lHEK293sHEK293 HEK293aHEK293fHEK293tHEK293eHEK293rHEK293 HEK2939HEK2930HEK293 HEK293mHEK293iHEK293nHEK293sHEK293 HEK293bHEK293yHEK293 HEK293lHEK293iHEK293qHEK293uHEK293iHEK293dHEK293 HEK293sHEK293cHEK293iHEK293nHEK293tHEK293iHEK293lHEK293lHEK293aHEK293tHEK293iHEK293oHEK293nHEK293 HEK293cHEK293oHEK293uHEK293nHEK293tHEK293iHEK293nHEK293gHEK293 ChEMBL. 25272206
Ki (binding) > 10000 nM HEK293DHEK293iHEK293sHEK293pHEK293lHEK293aHEK293cHEK293eHEK293mHEK293eHEK293nHEK293tHEK293 HEK293oHEK293fHEK293 HEK293[HEK2933HEK293HHEK293]HEK293CHEK293PHEK293-HEK2935HEK2935HEK293,HEK2939HEK2934HEK2930HEK293 HEK293fHEK293rHEK293oHEK293mHEK293 HEK293hHEK293uHEK293mHEK293aHEK293nHEK293 HEK293rHEK293eHEK293cHEK293oHEK293mHEK293bHEK293iHEK293nHEK293aHEK293nHEK293tHEK293 HEK293CHEK293BHEK2931HEK293RHEK293 HEK293eHEK293xHEK293pHEK293rHEK293eHEK293sHEK293sHEK293eHEK293dHEK293 HEK293iHEK293nHEK293 HEK293HHEK293EHEK293KHEK293-HEK2932HEK2939HEK2933HEK293 HEK293cHEK293eHEK293lHEK293lHEK293sHEK293 HEK293aHEK293fHEK293tHEK293eHEK293rHEK293 HEK2939HEK2930HEK293 HEK293mHEK293iHEK293nHEK293sHEK293 HEK293bHEK293yHEK293 HEK293lHEK293iHEK293qHEK293uHEK293iHEK293dHEK293 HEK293sHEK293cHEK293iHEK293nHEK293tHEK293iHEK293lHEK293lHEK293aHEK293tHEK293iHEK293oHEK293nHEK293 HEK293cHEK293oHEK293uHEK293nHEK293tHEK293iHEK293nHEK293gHEK293 ChEMBL. 25272206

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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