Detailed information for compound 1852579

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 234.301 | Formula: C11H18N6
  • H donors: 3 H acceptors: 2 LogP: 0.95 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/N=C(\NCCCCc1nc[nH]c1C)/NC
  • InChi: 1S/C11H18N6/c1-9-10(17-8-16-9)5-3-4-6-14-11(13-2)15-7-12/h8H,3-6H2,1-2H3,(H,16,17)(H2,13,14,15)
  • InChiKey: KJWJXDFLNPYZBC-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 histamine receptor H4 Starlite/ChEMBL No references
Homo sapiens histamine receptor H3 Starlite/ChEMBL No 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
Loa Loa (eye worm) hypothetical protein 0.0347 0.9358 1
Onchocerca volvulus 0.0342 0.9207 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.8565 0.9152
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0217 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.8565 0.9152
Loa Loa (eye worm) hypothetical protein 0.0053 0.0217 0.0232
Echinococcus granulosus tumor protein p63 0.0363 0.9854 1
Echinococcus multilocularis tumor protein p63 0.0363 0.9854 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.8565 0.9152

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.44 Agonist activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting ChEMBL. No reference
EC50 (functional) = 5.97 Agonist activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 and RGS4 assessed as [35S]GTPgammaS binding after 90 mins by liquid scintillation counting ChEMBL. No reference
Intrinsic activity (binding) = -0.03 Intrinsic activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay relative to histamine ChEMBL. No reference
Intrinsic activity (functional) = 0.04 Intrinsic activity at human recombinant histamine H2 receptor-Gsalphas fusion protein expressed in Sf9 cells assessed as [35S]GTPgammaS binding at 10 uM after 90 mins by liquid scintillation counting relative to histamine ChEMBL. No reference
Intrinsic activity (functional) = 0.23 Intrinsic activity at human recombinant histamine H3 receptor expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 and RGS4 assessed as [35S]GTPgammaS binding at 10 uM after 90 mins by liquid scintillation counting relative to histamine ChEMBL. No reference
Intrinsic activity (functional) = 0.6 Intrinsic activity at human recombinant histamine H4 receptor-RGS19 fusion protein expressed in Sf9 cells coexpressing Galphai2,Gbeta1gamma2 assessed as [35S]GTPgammaS binding at 10 uM after 90 mins by liquid scintillation counting relative to histamine ChEMBL. No reference
Kb (binding) = 4.9 uM Antagonist at histamine H2 receptor in rat uterus assessed as inhibition of histamine-induced response ChEMBL. 17751
Kb (binding) = 8.1 uM Antagonist at histamine H2 receptor in guinea pig atrium assessed as inhibition of histamine-induced response ChEMBL. 17751
pKb (functional) < 5 Antagonist activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 assessed as inhibition of histamine-induced [gamma33P]GTP hydrolysis preincubated for 2 mins before [gamma32P]GTP addition measured after 20 mins by steady-state GTPase activity assay ChEMBL. No reference
pKb (functional) < 5 Antagonist activity at human recombinant histamine H2 receptor-Gsalphas fusion protein expressed in Sf9 cells assessed as inhibition of histamine-induced [35S]GTPgammaS binding after 90 mins by liquid scintillation counting ChEMBL. No reference

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

No literature references available for this target.

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