Detailed information for compound 973104

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.401 | Formula: C22H16N6O2
  • H donors: 1 H acceptors: 3 LogP: 2.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nc2ncccc2n2c1nn(c2=O)c1ccccc1)Cc1ccccc1
  • InChi: 1S/C22H16N6O2/c29-18(14-15-8-3-1-4-9-15)24-20-21-26-28(16-10-5-2-6-11-16)22(30)27(21)17-12-7-13-23-19(17)25-20/h1-13H,14H2,(H,23,24,25,29)
  • InChiKey: PWWAJFDRORIJNJ-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
Bos taurus Adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a 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 japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 331 aa 25.7 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 311 aa 21.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 318 aa 22.3 %
Schistosoma mansoni opsin-like receptor Adenosine A1 receptor   326 aa 312 aa 22.1 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 307 aa 21.2 %
Schistosoma mansoni opsin-like receptor Adenosine A1 receptor   326 aa 315 aa 23.8 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 326 aa 20.2 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 296 aa 22.6 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.3 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 314 aa 21.7 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 277 aa 23.8 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 306 aa 26.1 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 301 aa 25.6 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 304 aa 25.3 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 311 aa 21.9 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 312 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi FAD binding domain containing protein 0.0102 1 1
Leishmania major p450 reductase, putative 0.0102 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0102 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0102 1 1
Trypanosoma cruzi p450 reductase, putative 0.0102 1 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0102 1 1
Giardia lamblia Hypothetical protein 0.009 0.7743 0.5
Chlamydia trachomatis sulfite reductase 0.0063 0.2407 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.005 0 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0102 1 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0102 1 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0102 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0102 1 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0102 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0102 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0102 1 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0102 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0102 1 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0102 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.005 0 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.009 0.7743 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0102 1 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0051 0.0151 0.0151
Loa Loa (eye worm) FAD binding domain-containing protein 0.0102 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0102 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0063 0.2407 0.2407
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0102 1 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0102 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 37 % Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells at 10 uM ChEMBL. 19301821
Ki (binding) = 7.15 nM Displacement of [3H]DPCPX from bovine brain cortical membrane adenosine A1 receptor ChEMBL. 19301821
Ki (binding) = 11.7 nM Displacement of [125I]AB-MECA from human cloned adenosine A3 receptor expressed in CHO cells ChEMBL. 19301821
Ki (binding) = 208 nM Displacement of [3H]NECA from human cloned adenosine A2A receptor expressed in CHO cells ChEMBL. 19301821

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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