Detailed information for compound 1258667

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.791 | Formula: C21H22Cl3N5O
  • H donors: 3 H acceptors: 2 LogP: 4.04 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCNCCNC(=O)c1nn(c(c1C)c1ccc(cc1)Cl)c1ccc(cc1Cl)Cl
  • InChi: 1S/C21H22Cl3N5O/c1-13-19(21(30)27-11-10-26-9-8-25)28-29(18-7-6-16(23)12-17(18)24)20(13)14-2-4-15(22)5-3-14/h2-7,12,26H,8-11,25H2,1H3,(H,27,30)
  • InChiKey: SLFMBCYJHWCXIB-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
Rattus norvegicus Cannabinoid CB1 receptor Starlite/ChEMBL References
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
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Toxoplasma gondii casein kinase ii regulatory subunit protein 0.0077 0.1826 0.5
Plasmodium vivax casein kinase II beta chain, putative 0.0077 0.1826 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0077 0.1826 0.5
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0077 0.1826 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0077 0.1826 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Schistosoma mansoni casein kinase II beta subunit 0.0077 0.1826 0.2125
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0077 0.1826 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Toxoplasma gondii ck2 beta subunit 0.0077 0.1826 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Echinococcus granulosus disks large 3 0.0152 0.8596 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Loa Loa (eye worm) lethal(1)discs large-1 tumor suppressor 0.0144 0.7825 1
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0077 0.1826 0.5
Leishmania major protein kinase ck2 regulatory subunit, putative 0.0077 0.1826 0.5
Echinococcus multilocularis disks large 3 0.0152 0.8596 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Plasmodium falciparum casein kinase II beta chain 0.0077 0.1826 0.5
Brugia malayi Csnk2b protein 0.0077 0.1826 0.1143
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0077 0.1826 1
Schistosoma mansoni cell polarity protein 0.0152 0.8596 1
Plasmodium vivax casein kinase II beta chain, putative 0.0077 0.1826 0.5
Plasmodium falciparum casein kinase II beta chain 0.0077 0.1826 0.5
Trypanosoma brucei Casein kinase II subunit beta, putative 0.0077 0.1826 0.5
Trichomonas vaginalis casein kinase II beta chain, putative 0.0077 0.1826 0.5
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0077 0.1826 1
Loa Loa (eye worm) guanylate kinase 0.0126 0.624 0.7358
Giardia lamblia Casein kinase II beta chain 0.0077 0.1826 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) Antagonist activity at human brain CB1 receptor assessed as inhibition for [35S]GTPgammaS binding ChEMBL. 20845959
EC50 (functional) = 7243 nM Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding ChEMBL. 20845959
Emax (functional) = -22.9 % Antagonist activity at rat brain CB1 receptor assessed as inhibition of [35S]GTPgammaS binding at 10000 nM ChEMBL. 20845959
Ke (functional) Agonist activity at human CB1 receptor expressed in CHO cells co-expressing Galpha16 protein assessed as mobilization of intracellular calcium ChEMBL. 20845959
Ki (binding) = 506 nM Displacement of [3H]SR141716 from human CB1 receptor expressed in HEK293 cells ChEMBL. 20845959
Ki (binding) = 1225 nM Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells ChEMBL. 20845959
Ki (binding) > 2500 nM Displacement of [3H]CP55940 from human CB2 receptor expressed in CHOK1 cells ChEMBL. 20845959

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.