Detailed information for compound 44639

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 285.301 | Formula: C14H15N5O2
  • H donors: 1 H acceptors: 4 LogP: 1.1 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c(=O)c2nc([nH]c2n(c1=O)C)c1cccnc1
  • InChi: 1S/C14H15N5O2/c1-3-7-19-13(20)10-12(18(2)14(19)21)17-11(16-10)9-5-4-6-15-8-9/h4-6,8H,3,7H2,1-2H3,(H,16,17)
  • InChiKey: BTYFCUIALMAFQM-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 Adenosine A1 receptor Starlite/ChEMBL References
Rattus norvegicus Adenosine A2 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
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2 receptor   410 aa 399 aa 28.1 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2 receptor   410 aa 366 aa 25.4 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Onchocerca volvulus Adenosine A2 receptor   410 aa 337 aa 23.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 315 aa 21.6 %
Onchocerca volvulus Adenosine A2 receptor   410 aa 356 aa 23.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2 receptor   410 aa 346 aa 28.3 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2 receptor   410 aa 340 aa 27.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 23.1 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 22.7 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni retinoic acid receptor RXR 0.0057 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0057 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0057 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0057 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0057 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0057 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0057 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0057 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0057 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0057 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0057 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0057 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0057 1 0.5
Schistosoma mansoni coup transcription factor 0.0057 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0057 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0057 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0057 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0057 1 1
Echinococcus granulosus FTZ F1 alpha 0.0057 1 1
Schistosoma mansoni thyroid hormone receptor 0.0057 1 1
Brugia malayi steroid hormone receptor 0.0057 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0057 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0057 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0057 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0057 1 1
Brugia malayi nuclear hormone receptor 0.0057 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0057 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0057 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0057 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0057 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0057 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0057 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0057 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0057 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0057 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0057 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0057 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0057 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0057 1 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0057 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0057 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0057 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0057 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0057 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0057 1 1
Schistosoma mansoni nuclear hormone receptor 0.0057 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0057 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0057 1 1
Onchocerca volvulus 0.0057 1 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0057 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0057 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0057 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0057 1 1
Schistosoma mansoni thyroid hormone receptor 0.0057 1 1
Brugia malayi nuclear receptor NHR-88 0.0057 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0057 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0057 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0057 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0057 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0057 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0057 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0057 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 70.2 nM Binding affinity against Adenosine A1 receptor in rat cortex by displacement of [3H]-cyclohexyladenosine (CHA) ChEMBL. 2016719
Ki (binding) = 70.2 nM Binding affinity against Adenosine A1 receptor in rat cortex by displacement of [3H]-cyclohexyladenosine (CHA) ChEMBL. 2016719
Ki (binding) = 3100 nM Binding affinity against Adenosine A2 receptor in rat striatum by displacement of [3H]-N-ethyladenosine-5''-uronamide(NECA) ChEMBL. 2016719
Ki (binding) = 3100 nM Binding affinity against Adenosine A2 receptor in rat striatum by displacement of [3H]-N-ethyladenosine-5''-uronamide(NECA) ChEMBL. 2016719
Ratio (binding) = 44 Ratio of binding affinities for adenosine A2 and A1 receptors ChEMBL. 2016719

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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