Detailed information for compound 163655

Basic information

Technical information
  • TDR Targets ID: 163655
  • Name: (2R,3R,4S,5R)-2-[6-amino-2-[4-(4-chlorophenyl )pyrazol-1-yl]purin-9-yl]-5-(hydroxymethyl)ox olane-3,4-diol
  • MW: 443.844 | Formula: C19H18ClN7O4
  • H donors: 4 H acceptors: 7 LogP: 0.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2N)n1ncc(c1)c1ccc(cc1)Cl
  • InChi: 1S/C19H18ClN7O4/c20-11-3-1-9(2-4-11)10-5-23-27(6-10)19-24-16(21)13-17(25-19)26(8-22-13)18-15(30)14(29)12(7-28)31-18/h1-6,8,12,14-15,18,28-30H,7H2,(H2,21,24,25)/t12-,14-,15-,18-/m1/s1
  • InChiKey: RCZJMXUMKREDMI-SCFUHWHPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R,4S,5R)-2-[6-amino-2-[4-(4-chlorophenyl)pyrazol-1-yl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-[6-amino-2-[4-(4-chlorophenyl)-1-pyrazolyl]-9-purinyl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-[6-azanyl-2-[4-(4-chlorophenyl)pyrazol-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
  • (2R,3R,4S,5R)-2-[6-amino-2-[4-(4-chlorophenyl)pyrazol-1-yl]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References
Rattus norvegicus 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
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   410 aa 368 aa 22.6 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   410 aa 372 aa 22.8 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   410 aa 366 aa 25.4 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   410 aa 399 aa 28.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   410 aa 340 aa 27.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   410 aa 352 aa 23.6 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 337 aa 23.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   410 aa 346 aa 28.3 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
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
Loa Loa (eye worm) hypothetical protein 0.0026 0.4045 0.4568
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0014 0.0506 0.5
Brugia malayi Cytochrome P450 family protein 0.004 0.8163 0.9219
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0014 0.0506 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0014 0.0506 0.5
Echinococcus multilocularis 0.0014 0.0506 0.0572
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0014 0.0506 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0014 0.0506 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.8163 0.9219
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0043 0.8855 1
Loa Loa (eye worm) cytochrome P450 0.0014 0.0506 0.0572
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0014 0.0506 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0014 0.0506 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0014 0.0506 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0014 0.0506 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0014 0.0506 0.5
Mycobacterium leprae putative cytochrome p450 0.0014 0.0506 0.5
Loa Loa (eye worm) CYP4Cod1 0.004 0.8163 0.9219
Trypanosoma brucei cytochrome P450, putative 0.004 0.8163 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0014 0.0506 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0014 0.0506 0.5
Leishmania major cytochrome p450-like protein 0.004 0.8163 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0014 0.0506 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0043 0.8855 1
Brugia malayi Cytochrome P450 family protein 0.0014 0.0506 0.0572
Loa Loa (eye worm) cytochrome P450 family protein 0.0033 0.6035 0.6816
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0014 0.0506 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0014 0.0506 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.004 0.8163 1
Brugia malayi Cytochrome P450 family protein 0.0033 0.6035 0.6816
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0014 0.0506 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0014 0.0506 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0014 0.0506 0.5
Trypanosoma cruzi cytochrome P450, putative 0.004 0.8163 1
Brugia malayi cytochrome P450 0.0014 0.0506 0.0572
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0014 0.0506 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0014 0.0506 0.5
Trypanosoma cruzi cytochrome P450, putative 0.004 0.8163 1
Schistosoma mansoni hypothetical protein 0.0014 0.0506 0.0506
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.8035 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0014 0.0506 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.8163 0.9219
Echinococcus granulosus cytochrome P450 2K1 0.0014 0.0506 0.0572
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.8855 1
Schistosoma mansoni cytochrome P450 0.0014 0.0506 0.0506
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0014 0.0506 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0047 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.8035 0.5
Brugia malayi Cytochrome P450 family protein 0.004 0.8163 0.9219
Loa Loa (eye worm) hypothetical protein 0.0037 0.7208 0.8141
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0043 0.8855 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.39 uM Receptor binding affinity for the adenosine A2A receptor was determined using [3H]-ZM-241,385 as a radioligand in rat ChEMBL. 12270178
Ki (binding) = 0.39 uM Receptor binding affinity for the adenosine A2A receptor was determined using [3H]-ZM-241,385 as a radioligand in rat ChEMBL. 12270178
Ki (binding) = 1.12 uM Receptor binding affinity for the adenosine A2A receptor were determined using [3H]-ZM-241,385 as a radioligand in pig ChEMBL. 12270178
Ki (binding) = 1.12 uM Receptor binding affinity for the adenosine A2A receptor were determined using [3H]-ZM-241,385 as a radioligand in pig ChEMBL. 12270178

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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