Detailed information for compound 1854270

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 358.458 | Formula: C18H22N4O2S
  • H donors: 1 H acceptors: 2 LogP: 2.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(o1)c1nc(N)c2c(n1)sc(c2)CN1CCOCC1)C
  • InChi: 1S/C18H22N4O2S/c1-11(2)14-3-4-15(24-14)17-20-16(19)13-9-12(25-18(13)21-17)10-22-5-7-23-8-6-22/h3-4,9,11H,5-8,10H2,1-2H3,(H2,19,20,21)
  • InChiKey: CWUXDGOITNMQIO-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 adenosine A1 receptor Starlite/ChEMBL No references
Homo sapiens adenosine A2a receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.1084 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.1084 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1084 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.1084 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.1084 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.1084 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.1084 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1084 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1084 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.1084 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.1084 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.1084 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) Reversal of haloperidol-induced catalepsy in po dosed balb/c mouse compound administered 30 mins post challenge ChEMBL. No reference
Ki (binding) > 600 nM Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay ChEMBL. No reference
Ki (functional) > 1360 nM Antagonist activity at human adenosine A2A receptor expressed in CHO-K1 cells preincubated for 15 mins before NECA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay 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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