Detailed information for compound 166603

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 335.401 | Formula: C16H25N5O3
  • H donors: 1 H acceptors: 5 LogP: 2.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c2nn(nc2c(=O)n(c1=O)CCC)C1CCCCC1O
  • InChi: 1S/C16H25N5O3/c1-3-9-19-14-13(15(23)20(10-4-2)16(19)24)17-21(18-14)11-7-5-6-8-12(11)22/h11-12,22H,3-10H2,1-2H3
  • InChiKey: OBZITOASJYYTLW-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
Bos taurus Adenosine A1 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
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 306 aa 26.1 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 277 aa 23.8 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 314 aa 21.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 318 aa 22.3 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.3 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 296 aa 22.6 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 311 aa 21.9 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 326 aa 20.2 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 311 aa 21.9 %
Schistosoma mansoni opsin-like receptor Adenosine A1 receptor   326 aa 315 aa 23.8 %
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 304 aa 25.3 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 307 aa 21.2 %
Schistosoma mansoni opsin-like receptor Adenosine A1 receptor   326 aa 312 aa 22.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 312 aa 24.0 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 301 aa 25.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 331 aa 25.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni thyroid hormone receptor 0.0788 0.702 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0534 0.3687 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0534 0.3687 0.3441
Brugia malayi Nuclear hormone receptor-like 1 0.0762 0.6689 0.6559
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0534 0.3687 0.3441
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0282 0.0375 0.0535
Loa Loa (eye worm) hypothetical protein 0.0534 0.3687 0.5245
Onchocerca volvulus Protein ultraspiracle homolog 0.0534 0.3687 0.5
Brugia malayi nuclear receptor NHR-88 0.0534 0.3687 0.3441
Schistosoma mansoni nuclear hormone receptor 0.0534 0.3687 0.5252
Loa Loa (eye worm) hypothetical protein 0.0534 0.3687 0.5245
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0534 0.3687 0.5252
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0282 0.0375 0.0535
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0534 0.3687 0.3441
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0534 0.3687 0.5252
Loa Loa (eye worm) steroid hormone receptor 0.0534 0.3687 0.5245
Schistosoma mansoni steroid hormone receptor ad4bp 0.0534 0.3687 0.5252
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0534 0.3687 0.3441
Schistosoma mansoni coup transcription factor 0.0534 0.3687 0.5252
Brugia malayi nuclear hormone receptor 0.0534 0.3687 0.3441
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0534 0.3687 0.5252
Loa Loa (eye worm) hypothetical protein 0.0534 0.3687 0.5245
Echinococcus multilocularis thyroid hormone receptor alpha 0.0788 0.702 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0534 0.3687 0.5245
Onchocerca volvulus 0.0534 0.3687 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0534 0.3687 0.5245
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0534 0.3687 0.5245
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0534 0.3687 0.3441
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0534 0.3687 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0534 0.3687 0.3441
Loa Loa (eye worm) hypothetical protein 0.0534 0.3687 0.5245
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0534 0.3687 0.3441
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0534 0.3687 0.5245
Echinococcus granulosus FTZ F1 alpha 0.0534 0.3687 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0534 0.3687 0.5252
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0534 0.3687 0.3441
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0534 0.3687 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0534 0.3687 0.3441
Loa Loa (eye worm) hypothetical protein 0.0534 0.3687 0.5245
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0534 0.3687 1
Schistosoma mansoni RAR-like nuclear receptor 0.0534 0.3687 0.5252
Echinococcus multilocularis ecdysone induced protein 78C 0.0534 0.3687 0.5252
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0534 0.3687 0.5245
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0534 0.3687 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0534 0.3687 0.5252
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0534 0.3687 0.5252
Brugia malayi ecdysteroid receptor 0.0534 0.3687 0.3441
Loa Loa (eye worm) hypothetical protein 0.0534 0.3687 0.5245
Onchocerca volvulus Bile acid receptor homolog 0.0534 0.3687 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0534 0.3687 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0534 0.3687 0.3441
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0534 0.3687 0.5252
Echinococcus granulosus ecdysone induced protein 78C 0.0534 0.3687 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0282 0.0375 0.1018
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0534 0.3687 0.3441
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0534 0.3687 1
Loa Loa (eye worm) hypothetical protein 0.0732 0.6291 0.9371
Echinococcus multilocularis FTZ F1 alpha 0.0534 0.3687 0.5252
Schistosoma mansoni retinoic acid receptor RXR 0.0534 0.3687 0.5252
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0534 0.3687 0.5252
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0282 0.0375 0.0535
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0534 0.3687 0.5252
Schistosoma mansoni thyroid hormone receptor 0.0788 0.702 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0534 0.3687 0.5245
Brugia malayi Nuclear hormone receptor-like 1 0.0762 0.6689 0.6559
Brugia malayi Steroid receptor seven-up type 2 0.0534 0.3687 0.3441
Loa Loa (eye worm) hypothetical protein 0.0534 0.3687 0.5245
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0534 0.3687 0.5252
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0534 0.3687 0.3441
Loa Loa (eye worm) hypothetical protein 0.0534 0.3687 0.5245
Brugia malayi steroid hormone receptor 0.0534 0.3687 0.3441
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0534 0.3687 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0534 0.3687 0.3441
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0534 0.3687 0.3441
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0534 0.3687 0.5252
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0534 0.3687 0.5252
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0762 0.6689 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0534 0.3687 0.5245

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 20 % Displacement of [3H]-CGS- 21680 from A2 adenosine receptor in bovine brain striatal membrane at 20 mM ChEMBL. 8071944
Inhibition (binding) = 20 % Displacement of [3H]-CGS- 21680 from A2 adenosine receptor in bovine brain striatal membrane at 20 mM ChEMBL. 8071944
Ki (binding) = 1.4 uM Affinity to A1 adenosine receptor was measured by the displacement of [3H]-PIA in bovine brain cortical membrane ChEMBL. 8071944
Ki (binding) = 1.4 uM Affinity to A1 adenosine receptor was measured by the displacement of [3H]-PIA in bovine brain cortical membrane ChEMBL. 8071944

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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