Detailed information for compound 1634993

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 404.523 | Formula: C21H28N2O4S
  • H donors: 2 H acceptors: 2 LogP: 2.74 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(=O)c1c(NC(=O)C23CC4CC3CC(C2)C4)sc2c1CCOC2
  • InChi: 1S/C21H28N2O4S/c1-26-5-3-22-18(24)17-15-2-4-27-11-16(15)28-19(17)23-20(25)21-9-12-6-13(10-21)8-14(21)7-12/h12-14H,2-11H2,1H3,(H,22,24)(H,23,25)
  • InChiKey: YYIXFVUXOLEZEW-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
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
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 330 aa 20.9 %
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 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 327 aa 19.6 %
Schistosoma mansoni opsin-like receptor Cannabinoid CB2 receptor   360 aa 314 aa 22.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cannabinoid CB2 receptor   360 aa 323 aa 22.6 %
Echinococcus multilocularis allatostatin A receptor Cannabinoid CB2 receptor   360 aa 342 aa 22.8 %
Loa Loa (eye worm) neuropeptide F receptor Cannabinoid CB2 receptor   360 aa 348 aa 24.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Cannabinoid CB2 receptor   360 aa 360 aa 23.1 %
Onchocerca volvulus Cannabinoid CB2 receptor   360 aa 297 aa 21.9 %
Onchocerca volvulus Phospholipase d-related homolog Cannabinoid CB2 receptor   360 aa 309 aa 23.3 %
Echinococcus granulosus neuropeptide receptor Cannabinoid CB2 receptor   360 aa 337 aa 24.0 %
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 multilocularis neuropeptide receptor Cannabinoid CB2 receptor   360 aa 299 aa 24.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cannabinoid CB2 receptor   360 aa 311 aa 20.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus integrin linked protein kinase 0.0956 1 1
Entamoeba histolytica protein kinase, putative 0.0016 0 0.5
Entamoeba histolytica protein kinase, putative 0.0016 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0016 0 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0016 0 0.5
Entamoeba histolytica ankyrin repeat protein 0.0016 0 0.5
Echinococcus multilocularis integrin linked protein kinase 0.0956 1 1
Onchocerca volvulus 0.0016 0 0.5
Loa Loa (eye worm) TKL/MLK/ILK protein kinase 0.0956 1 1
Schistosoma mansoni protein kinase 0.0956 1 1
Trichomonas vaginalis TKL family protein kinase 0.0016 0 0.5
Giardia lamblia Protein 21.1 0.0016 0 0.5
Giardia lamblia Kinase, NEK 0.0016 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0016 0 0.5
Trichomonas vaginalis TKL family protein kinase 0.0016 0 0.5
Schistosoma mansoni protein kinase 0.0956 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 5 Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells after 90 mins ChEMBL. 22370265
Ki (binding) = 6.58 Displacement of [3H]CP-55940 from rat recombinant CB2 receptor expressed in HEK293 cells after 90 mins ChEMBL. 22370265
Ki (binding) = 6.92 Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins ChEMBL. 22370265

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.