Detailed information for compound 1108717

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.294 | Formula: C12H17N5O5
  • H donors: 5 H acceptors: 7 LogP: -2.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCc1nc(N)c2c(n1)n(cn2)C1O[C@@H]([C@H]([C@H]1O)O)CO
  • InChi: 1S/C12H17N5O5/c13-10-7-11(16-6(15-10)1-2-18)17(4-14-7)12-9(21)8(20)5(3-19)22-12/h4-5,8-9,12,18-21H,1-3H2,(H2,13,15,16)/t5-,8-,9-,12?/m1/s1
  • InChiKey: DIOOQXWHGZNVIN-BIOSCVOMSA-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 A2a 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
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   410 aa 366 aa 25.4 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 337 aa 23.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   410 aa 399 aa 28.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   410 aa 352 aa 23.6 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   410 aa 340 aa 27.9 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   410 aa 346 aa 28.3 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   410 aa 372 aa 22.8 %
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   410 aa 368 aa 22.6 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 356 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis GPCR, family 2 0.0032 0.119 0.119
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.2123 0.2123
Brugia malayi Bromodomain containing protein 0.0037 0.1558 0.1558
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.3184 0.3184
Brugia malayi Latrophilin receptor protein 2 0.0032 0.119 0.119
Schistosoma mansoni hypothetical protein 0.007 0.4142 1
Echinococcus granulosus zinc finger protein 0.0019 0.0135 0.0135
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0076 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2123 0.5126
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0076 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.2123 0.2123
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.2123 0.2123
Onchocerca volvulus 0.0017 0 0.5
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0215 0.0215
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.2123 0.2123
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.6685 0.6685
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.119 0.119
Onchocerca volvulus 0.0017 0 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0076 0.0076
Echinococcus multilocularis muscleblind protein 0.0144 1 1
Toxoplasma gondii exonuclease III APE 0.0018 0.0076 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1888 0.1888
Onchocerca volvulus 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.1563 0.1563
Echinococcus multilocularis muscleblind protein 1 0.0144 1 1
Onchocerca volvulus 0.0017 0 0.5
Echinococcus multilocularis zinc finger protein 0.0019 0.0135 0.0135
Onchocerca volvulus 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.6685 0.6685
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2123 0.5126
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.119 0.119
Schistosoma mansoni hypothetical protein 0.0032 0.119 0.2873
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0076 0.5
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0076 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.119 0.2873
Schistosoma mansoni hypothetical protein 0.0032 0.119 0.2873
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.6685 0.6685
Schistosoma mansoni bromodomain containing protein 0.0061 0.3456 0.8345
Onchocerca volvulus 0.0017 0 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0076 0.0076
Schistosoma mansoni zinc finger protein 0.0019 0.0135 0.0325
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.119 0.119
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.2123 0.2123
Loa Loa (eye worm) hypothetical protein 0.007 0.4142 0.4142
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni hypothetical protein 0.002 0.0215 0.0519
Loa Loa (eye worm) hypothetical protein 0.0039 0.1743 0.1743
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0076 0.5
Onchocerca volvulus 0.0017 0 0.5
Onchocerca volvulus 0.0017 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 1 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.036 0.0869
Onchocerca volvulus 0.0017 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.119 0.119
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1378 0.1378
Loa Loa (eye worm) hypothetical protein 0.0068 0.4022 0.4022
Onchocerca volvulus 0.0017 0 0.5
Echinococcus granulosus GPCR family 2 0.0032 0.119 0.119
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0076 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.036 0.036
Onchocerca volvulus 0.0017 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.2123 0.2123
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0076 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1378 0.1378
Schistosoma mansoni ap endonuclease 0.0018 0.0076 0.0184
Onchocerca volvulus 0.0017 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.119 0.2873
Loa Loa (eye worm) hypothetical protein 0.0102 0.6685 0.6685
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0076 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0076 0.5
Schistosoma mansoni ap endonuclease 0.0018 0.0076 0.0184
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0076 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.2123 0.5126
Echinococcus granulosus muscleblind protein 0.0144 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.119 0.119
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.3184 0.3184
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0076 0.0076
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0076 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.036 0.036
Brugia malayi Bromodomain containing protein 0.0072 0.4347 0.4347
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0076 0.0076
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0076 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0076 0.5
Brugia malayi PHD-finger family protein 0.0024 0.054 0.054
Onchocerca volvulus Neuropeptide F receptor homolog 0.0017 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.119 0.119
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0076 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.4142 0.4142
Loa Loa (eye worm) hypothetical protein 0.0032 0.119 0.119

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 40.1 nM Binding affinity towards adenosine A2A receptor in rat brain striatum ChEMBL. 11170643
Ki (binding) = 81.4 nM Binding affinity towards adenosine A1 receptor in rat brain cortex ChEMBL. 11170643

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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