Detailed information for compound 938259

Basic information

Technical information
  • TDR Targets ID: 938259
  • Name: (6aR,8R,9R,9aS)-8-[2-chloro-6-[(3-iodophenyl) methylamino]purin-9-yl]-2,2,4,4-tetra(propan- 2-yl)-6a,8,9,9a-tetrahydro-6H-furo[4,5-f][1,3 ,5,2,4]trioxadisilocin-9-ol
  • MW: 760.211 | Formula: C29H43ClIN5O5Si2
  • H donors: 2 H acceptors: 4 LogP: 8.18 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1[C@@H]2O[Si](O[Si](OC[C@H]2O[C@H]1n1cnc2c1nc(Cl)nc2NCc1cccc(c1)I)(C(C)C)C(C)C)(C(C)C)C(C)C
  • InChi: 1S/C29H43ClIN5O5Si2/c1-16(2)42(17(3)4)38-14-22-25(40-43(41-42,18(5)6)19(7)8)24(37)28(39-22)36-15-33-23-26(34-29(30)35-27(23)36)32-13-20-10-9-11-21(31)12-20/h9-12,15-19,22,24-25,28,37H,13-14H2,1-8H3,(H,32,34,35)/t22-,24-,25-,28-/m1/s1
  • InChiKey: LUAJXYDIXCJGPH-ZYWWQZICSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (6aR,8R,9R,9aS)-8-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-2,2,4,4-tetraisopropyl-6a,8,9,9a-tetrahydro-6H-furo[4,5-f][1,3,5,2,4]trioxadisilocin-9-ol
  • (6aR,8R,9R,9aS)-8-[2-chloro-6-[(3-iodophenyl)methylamino]-9-purinyl]-2,2,4,4-tetraisopropyl-6a,8,9,9a-tetrahydro-6H-furo[4,5-f][1,3,5,2,4]trioxadisilocin-9-ol
  • (6aR,8R,9R,9aS)-8-[2-chloro-6-[(3-iodobenzyl)amino]purin-9-yl]-2,2,4,4-tetraisopropyl-6a,8,9,9a-tetrahydro-6H-furo[4,5-f][1,3,5,2,4]trioxadisilocin-9-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adenosine A3 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 neuropeptide receptor Adenosine A3 receptor   320 aa 290 aa 23.4 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A3 receptor   320 aa 321 aa 24.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A3 receptor   320 aa 358 aa 25.4 %
Schistosoma mansoni adenoreceptor Adenosine A3 receptor   320 aa 319 aa 27.9 %
Echinococcus multilocularis allatostatin A receptor Adenosine A3 receptor   320 aa 317 aa 24.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A3 receptor   320 aa 332 aa 24.4 %
Schistosoma mansoni opsin-like receptor Adenosine A3 receptor   320 aa 300 aa 22.0 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 288 aa 20.8 %
Loa Loa (eye worm) hypothetical protein Adenosine A3 receptor   320 aa 309 aa 24.9 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A3 receptor   320 aa 325 aa 24.9 %
Echinococcus multilocularis tachykinin peptides receptor 99D Adenosine A3 receptor   320 aa 297 aa 26.6 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 282 aa 20.6 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 295 aa 23.4 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A3 receptor   320 aa 324 aa 21.0 %
Schistosoma mansoni neuropeptide receptor Adenosine A3 receptor   320 aa 286 aa 21.3 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 308 aa 20.5 %
Schistosoma mansoni neuropeptide receptor Adenosine A3 receptor   320 aa 306 aa 23.5 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 350 aa 24.9 %
Schistosoma japonicum Rhodopsin, putative Adenosine A3 receptor   320 aa 320 aa 23.8 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 311 aa 23.5 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 320 aa 24.4 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Adenosine A3 receptor   320 aa 370 aa 21.4 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 276 aa 22.5 %
Echinococcus granulosus tachykinin peptides receptor 99D Adenosine A3 receptor   320 aa 297 aa 26.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A3 receptor   320 aa 324 aa 20.7 %
Echinococcus multilocularis neuropeptide receptor Adenosine A3 receptor   320 aa 282 aa 24.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A3 receptor   320 aa 304 aa 24.3 %
Schistosoma mansoni opsin-like receptor Adenosine A3 receptor   320 aa 307 aa 26.4 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A3 receptor   320 aa 312 aa 25.0 %
Echinococcus granulosus allatostatin A receptor 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 japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A3 receptor   320 aa 311 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.047 1 1
Leishmania major cathepsin L-like protease 0.047 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.047 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0224 0.2227 0.2227
Leishmania major cathepsin L-like protease 0.047 1 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0224 0.2227 0.2227
Trypanosoma cruzi cysteine protease, putative 0.0244 0.2852 0.2852
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0224 0.2227 0.2227
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.047 1 1
Echinococcus granulosus cysteine protease 0.0244 0.2852 0.0804
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0224 0.2227 0.2227
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.047 1 1
Echinococcus multilocularis cysteine protease 0.047 1 1
Onchocerca volvulus 0.047 1 1
Echinococcus granulosus cathepsin l1 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.047 1 1
Onchocerca volvulus Cathepsin L homolog 0.047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.047 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.047 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0316 0.5126 0.5126
Loa Loa (eye worm) hypothetical protein 0.0316 0.5126 0.5126
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Leishmania major cathepsin L-like protease 0.047 1 0.5
Brugia malayi Cathepsin L-like precursor 0.047 1 1
Echinococcus multilocularis cysteine protease 0.047 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.047 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.047 1 1
Loa Loa (eye worm) hypothetical protein 0.047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.047 1 1
Brugia malayi Cathepsin L-like precursor 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Entamoeba histolytica cysteine proteinase, putative 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.047 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0316 0.5126 0.5126
Onchocerca volvulus 0.047 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0244 0.2852 0.2852
Brugia malayi Cathepsin L-like precursor 0.047 1 1
Brugia malayi Cathepsin L-like precursor 0.0316 0.5126 0.5126
Onchocerca volvulus 0.047 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.047 1 1
Plasmodium vivax vivapain-3 0.0244 0.2852 0.2852
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0244 0.2852 0.2852
Echinococcus granulosus cathepsin L cysteine proteinase 0.047 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.047 1 1
Plasmodium vivax vivapain-1 0.0244 0.2852 0.2852
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0224 0.2227 0.2227
Onchocerca volvulus 0.047 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.047 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0244 0.2852 0.2852
Loa Loa (eye worm) papain family cysteine protease containing protein 0.047 1 1
Echinococcus granulosus cathepsin L 0.0244 0.2852 0.0804
Brugia malayi Papain family cysteine protease containing protein 0.0244 0.2852 0.2852
Echinococcus multilocularis cathepsin L 0.0244 0.2852 0.0804
Onchocerca volvulus 0.047 1 1
Plasmodium vivax vivapain-2 0.047 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.047 1 1
Echinococcus granulosus cathepsin l1 0.0316 0.5126 0.373
Plasmodium falciparum cysteine proteinase falcipain 2a 0.047 1 1
Leishmania major cathepsin L-like protease 0.047 1 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.047 1 1
Plasmodium vivax unspecified product 0.0244 0.2852 0.2852
Brugia malayi Papain family cysteine protease containing protein 0.0244 0.2852 0.2852
Loa Loa (eye worm) fibroinase 0.047 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0244 0.2852 0.2852
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Leishmania major cathepsin L-like protease 0.047 1 0.5
Leishmania major cathepsin L-like protease 0.047 1 0.5
Onchocerca volvulus Cathepsin L homolog 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.047 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0244 0.2852 0.2852
Trypanosoma cruzi cysteine peptidase, putative 0.0244 0.2852 0.2852
Brugia malayi Cathepsin L-like precursor 0.047 1 1
Entamoeba histolytica cysteine protease, putative 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Leishmania major cysteine peptidase A (CPA) 0.047 1 0.5
Loa Loa (eye worm) cysteine protease 0.047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.047 1 1
Onchocerca volvulus 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Entamoeba histolytica cysteine proteinase, putative 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.047 1 1
Plasmodium vivax vivapain-2 0.047 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.047 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0316 0.5126 0.3182
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0244 0.2852 0.2852
Toxoplasma gondii cathepsin CPL 0.047 1 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0316 0.5126 0.3182
Echinococcus granulosus cathepsin L cysteine protease 0.0244 0.2852 0.0804
Brugia malayi cathepsin L-like precursor 0.0316 0.5126 0.5126
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0316 0.5126 0.3182
Brugia malayi Cathepsin L-like precursor 0.047 1 1
Leishmania major cathepsin L-like protease 0.047 1 0.5
Loa Loa (eye worm) ctsf protein 0.047 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.047 1 1
Loa Loa (eye worm) hypothetical protein 0.0224 0.2227 0.2227
Onchocerca volvulus Cathepsin F homolog 0.047 1 1
Onchocerca volvulus 0.047 1 1
Brugia malayi Cathepsin L-like precursor 0.0316 0.5126 0.5126
Brugia malayi Papain family cysteine protease containing protein 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.047 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Leishmania major cathepsin L-like protease 0.047 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.047 1 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.5126 0.5126
Trypanosoma cruzi cruzipain precursor, putative 0.047 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.047 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0316 0.5126 0.5126
Echinococcus multilocularis cathepsin l cysteine peptidase 0.047 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0224 0.2227 0.2227
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.047 1 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.5126 0.5126
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.047 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 8.7 % Ability to inhibit the adenylyl cyclase in CHO cells stably transfected with rat Adenosine A3 receptor at the concentration of 100 microM ChEMBL. 7752196
Inhibition (binding) = 18 % Binding affinity against Adenosine A2A receptor from rat brain ChEMBL. 7752196
Ki (binding) = 13.1 uM Binding affinity against adenosine A3 receptor from rat brain. ChEMBL. 7752196
Ki (binding) = 66.3 uM Binding affinity against adenosine A1 receptor from rat brain. ChEMBL. 7752196

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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