Detailed information for compound 352825

Basic information

Technical information
  • TDR Targets ID: 352825
  • Name: (2S,3S,4R,5R)-5-[6-[bis[(5-chloropyridin-2-yl )carbamoyl]amino]purin-9-yl]-N-ethyl-3,4-dihy droxyoxolane-2-carboxamide
  • MW: 617.401 | Formula: C24H22Cl2N10O6
  • H donors: 5 H acceptors: 10 LogP: 1.94 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N(C(=O)Nc1ccc(cn1)Cl)C(=O)Nc1ccc(cn1)Cl
  • InChi: 1S/C24H22Cl2N10O6/c1-2-27-21(39)18-16(37)17(38)22(42-18)35-10-32-15-19(35)30-9-31-20(15)36(23(40)33-13-5-3-11(25)7-28-13)24(41)34-14-6-4-12(26)8-29-14/h3-10,16-18,22,37-38H,2H2,1H3,(H,27,39)(H,28,33,40)(H,29,34,41)/t16-,17+,18-,22+/m0/s1
  • InChiKey: LJGLCROUFKPYMM-RQXXJAGISA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,3S,4R,5R)-5-[6-[bis[(5-chloro-2-pyridyl)carbamoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
  • (2S,3S,4R,5R)-5-[6-[bis[[(5-chloro-2-pyridyl)amino]-oxomethyl]amino]-9-purinyl]-N-ethyl-3,4-dihydroxy-2-tetrahydrofurancarboxamide
  • (2S,3S,4R,5R)-5-[6-[bis[(5-chloropyridin-2-yl)carbamoyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxy-oxolane-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adenosine A2a receptor Starlite/ChEMBL References
Rattus norvegicus Adenosine A3 receptor Starlite/ChEMBL References
Rattus norvegicus 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 granulosus tachykinin peptides receptor 99D Adenosine A3 receptor   320 aa 297 aa 26.6 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 356 aa 23.9 %
Schistosoma mansoni neuropeptide receptor Adenosine A3 receptor   320 aa 306 aa 23.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   410 aa 352 aa 23.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   410 aa 346 aa 28.3 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A3 receptor   320 aa 325 aa 24.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A3 receptor   320 aa 332 aa 24.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   410 aa 340 aa 27.9 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 308 aa 20.5 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 295 aa 23.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   410 aa 366 aa 25.4 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Schistosoma japonicum Rhodopsin, putative Adenosine A3 receptor   320 aa 320 aa 23.8 %
Loa Loa (eye worm) hypothetical protein Adenosine A3 receptor   320 aa 309 aa 24.9 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Adenosine A3 receptor   320 aa 370 aa 21.4 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   410 aa 399 aa 28.1 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 320 aa 24.4 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A3 receptor   320 aa 296 aa 27.0 %
Schistosoma mansoni opsin-like receptor Adenosine A3 receptor   320 aa 300 aa 22.0 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 311 aa 23.5 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 350 aa 24.9 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 288 aa 20.8 %
Schistosoma mansoni adenoreceptor Adenosine A3 receptor   320 aa 319 aa 27.9 %
Schistosoma mansoni opsin-like receptor Adenosine A3 receptor   320 aa 307 aa 26.4 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 337 aa 23.1 %
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   410 aa 368 aa 22.6 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 282 aa 20.6 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A3 receptor   320 aa 321 aa 24.0 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Schistosoma mansoni neuropeptide receptor Adenosine A3 receptor   320 aa 286 aa 21.3 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   410 aa 372 aa 22.8 %
Echinococcus granulosus neuropeptide receptor Adenosine A3 receptor   320 aa 290 aa 23.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Echinococcus multilocularis tachykinin peptides receptor 99D Adenosine A3 receptor   320 aa 297 aa 26.6 %
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 A3 receptor   320 aa 311 aa 27.3 %
Echinococcus multilocularis neuropeptide receptor Adenosine A3 receptor   320 aa 282 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni transient receptor potential channel 0.0045 1 1
Leishmania major hypothetical protein, unknown function 0.0045 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0045 1 1
Onchocerca volvulus 0.0045 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0045 1 1
Toxoplasma gondii hypothetical protein 0.0045 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0045 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0045 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0045 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0045 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0045 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0045 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0045 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0045 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0045 0 0.5
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0045 0 0.5
Toxoplasma gondii hypothetical protein 0.0045 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0045 1 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0045 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0045 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0045 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0045 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0045 0 0.5
Leishmania major hypothetical protein, conserved 0.0045 0 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0045 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0045 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0045 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 761 nM Binding affinity against adenosine A1 receptor in rat brain membranes using [3H]-R-PIA. ChEMBL. 9703463
Ki (binding) = 761 nM Inhibition of [3H]-R-PIA binding to Adenosine A1 receptor from rat brain membrane ChEMBL. 15863334
Ki (binding) = 799 nM Binding affinity against adenosine A2A receptor in rat striatal membranes using [3H]-CGS- 21680. ChEMBL. 9703463
Ki (binding) = 5700 nM Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells ChEMBL. 16356715
Ki (binding) = 5700 nM Binding affinity against rat adenosine A3 receptor expressed in CHO cells using [125I]-. ChEMBL. 9703463
Ki (binding) = 5700 nM Displacement of radioligand [125I]-AB-MECA binding at rat A3 receptor expressed in CHO cells ChEMBL. 15990306
Ki (binding) = 5700 nM Displacement of [125I]AB-MECA from rat adenosine A3 receptor expressed in CHO cells ChEMBL. 16356715

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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