Detailed information for compound 163289

Basic information

Technical information
  • TDR Targets ID: 163289
  • Name: (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenylpy rrolo[2,3-d]pyrimidin-7-yl)-5-methyloxolane-3 ,4-diol
  • MW: 481.342 | Formula: C23H21BrN4O3
  • H donors: 3 H acceptors: 4 LogP: 4.03 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(Br)c(c2c1ncnc2Nc1ccccc1)c1ccccc1
  • InChi: 1S/C23H21BrN4O3/c1-13-18(29)19(30)23(31-13)28-20(24)16(14-8-4-2-5-9-14)17-21(25-12-26-22(17)28)27-15-10-6-3-7-11-15/h2-13,18-19,23,29-30H,1H3,(H,25,26,27)/t13-,18-,19-,23-/m1/s1
  • InChiKey: OJEMOWQMXDBASS-XZVZJOHJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-tetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-(4-anilino-6-bromo-5-phenyl-7-pyrrolo[2,3-d]pyrimidinyl)-5-methyltetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-(6-bromo-5-phenyl-4-phenylazanyl-pyrrolo[2,3-d]pyrimidin-7-yl)-5-methyl-oxolane-3,4-diol
  • (2R,3R,4S,5R)-2-[6-bromo-5-phenyl-4-(phenylamino)pyrrolo[5,4-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
  • (2R,3R,4S,5R)-2-[6-bromo-5-phenyl-4-(phenylamino)pyrrolo[5,4-d]pyrimidin-7-yl]-5-methyl-tetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-[6-bromo-5-phenyl-4-(phenylamino)-7-pyrrolo[5,4-d]pyrimidinyl]-5-methyltetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-[6-bromo-5-phenyl-4-(phenylamino)pyrrolo[5,4-d]pyrimidin-7-yl]-5-methyl-oxolane-3,4-diol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum adenosine kinase like ribokinase Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma brucei gambiense adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma brucei gambiense adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Candida albicans adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Babesia bovis adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma cruzi adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Toxoplasma gondii kinase, pfkB family protein Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania major adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania mexicana adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Brugia malayi Adenosine kinase-like Get druggable targets OG5_128398 All targets in OG5_128398
Echinococcus granulosus adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania infantum adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Schistosoma japonicum ko:K00856 adenosine kinase [EC2.7.1.20], putative Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania donovani adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Schistosoma mansoni adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Neospora caninum GG10762, related Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma brucei adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Echinococcus multilocularis adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Schistosoma mansoni adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma congolense adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma brucei adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Onchocerca volvulus Get druggable targets OG5_128398 All targets in OG5_128398
Candida albicans putative adenosine kinase Get druggable targets OG5_128398 All targets in OG5_128398
Leishmania braziliensis adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
Trypanosoma cruzi adenosine kinase, putative Get druggable targets OG5_128398 All targets in OG5_128398
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi adenosine kinase, putative adenosine kinase 345 aa 337 aa 35.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0084 0.3669 0.3669
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0084 0.3669 0.3669
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0071 0.2064 0.2064
Echinococcus granulosus titin 0.0067 0.1606 0.1606
Schistosoma mansoni cell adhesion molecule 0.0084 0.3669 0.4371
Schistosoma mansoni myosin-binding protein-related 0.0067 0.1606 0.1913
Echinococcus granulosus roundabout 2 0.0084 0.3669 0.3669
Trypanosoma brucei adenosine kinase, putative 0.0105 0.6239 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.1905 0.3009
Echinococcus granulosus titin 0.0067 0.1606 0.1606
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0067 0.1606 0.2536
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0067 0.1606 0.2536
Brugia malayi Immunoglobulin I-set domain containing protein 0.0067 0.1606 0.2536
Schistosoma mansoni adenosine kinase 0.0105 0.6239 0.7433
Loa Loa (eye worm) projectin 0.0067 0.1606 0.2536
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0071 0.2064 0.326
Onchocerca volvulus 0.0093 0.4789 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0069 0.1908 0.1908
Brugia malayi Immunoglobulin I-set domain containing protein 0.0067 0.1606 0.2536
Loa Loa (eye worm) hypothetical protein 0.0067 0.1606 0.2536
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0084 0.3669 0.3669
Echinococcus multilocularis titin 0.0067 0.1606 0.1606
Brugia malayi hypothetical protein 0.0106 0.6331 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0069 0.1908 0.1908
Echinococcus multilocularis roundabout 2 0.0136 1 1
Schistosoma mansoni adenosine kinase 0.0105 0.6239 0.7433
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0069 0.1905 0.1905
Echinococcus multilocularis neuroglian 0.0066 0.1447 0.1447
Echinococcus granulosus twitchin 0.0066 0.1447 0.1447
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0067 0.1606 0.1606
Loa Loa (eye worm) hypothetical protein 0.0106 0.6331 1
Onchocerca volvulus 0.0067 0.1606 0.3353
Schistosoma mansoni cell adhesion molecule 0.0084 0.3669 0.4371
Schistosoma mansoni cell adhesion molecule 0.0067 0.1606 0.1913
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0084 0.3669 0.5796
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0067 0.1606 0.2536
Toxoplasma gondii kinase, pfkB family protein 0.0105 0.6239 0.5
Echinococcus granulosus nephrin 0.0067 0.1606 0.1606
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.6239 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0085 0.3813 0.6023
Schistosoma mansoni serine/threonine protein kinase 0.0067 0.1606 0.1913
Echinococcus granulosus neuroglian 0.0066 0.1447 0.1447
Brugia malayi Immunoglobulin I-set domain containing protein 0.0084 0.3669 0.5796
Onchocerca volvulus 0.0067 0.1606 0.3353
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0071 0.2064 0.2064
Loa Loa (eye worm) hypothetical protein 0.0106 0.6331 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0084 0.3669 0.4371
Loa Loa (eye worm) hypothetical protein 0.0067 0.1606 0.2536
Schistosoma mansoni neuroglian 0.0084 0.3669 0.4371
Echinococcus multilocularis adenosine kinase 0.0105 0.6239 0.6239
Loa Loa (eye worm) hypothetical protein 0.0083 0.351 0.5545
Echinococcus multilocularis transfer RNA-Phe 0.0067 0.1606 0.1606
Trypanosoma brucei adenosine kinase, putative 0.0105 0.6239 1
Brugia malayi Adenosine kinase-like 0.0105 0.6239 0.9856
Schistosoma mansoni nephrin 0.0119 0.7936 0.9454
Brugia malayi Immunoglobulin I-set domain containing protein 0.0085 0.3813 0.6023
Echinococcus granulosus roundabout 2 0.0084 0.3669 0.3669
Brugia malayi Immunoglobulin I-set domain containing protein 0.0067 0.1606 0.2536
Brugia malayi Immunoglobulin I-set domain containing protein 0.0067 0.1606 0.2536
Brugia malayi Immunoglobulin I-set domain containing protein 0.0106 0.6331 1
Echinococcus multilocularis neuroglian 0.0084 0.3669 0.3669
Onchocerca volvulus 0.0067 0.1606 0.3353
Brugia malayi Immunoglobulin I-set domain containing protein 0.0084 0.3669 0.5796
Brugia malayi Immunoglobulin I-set domain containing protein 0.0067 0.1606 0.2536
Schistosoma mansoni titin 0.0067 0.1606 0.1913
Echinococcus granulosus adenosine kinase 0.0105 0.6239 0.6239
Schistosoma mansoni hemicentin 0.0067 0.1606 0.1913
Echinococcus granulosus neuroglian 0.0084 0.3669 0.3669
Schistosoma mansoni ephrin receptor 0.0069 0.1908 0.2273
Leishmania major adenosine kinase, putative 0.0105 0.6239 1
Schistosoma mansoni hypothetical protein 0.0067 0.1606 0.1913
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0084 0.3669 0.3669
Schistosoma mansoni titin 0.0067 0.1606 0.1913
Echinococcus multilocularis roundabout 2 0.0084 0.3669 0.3669
Loa Loa (eye worm) hypothetical protein 0.0106 0.6331 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0067 0.1606 0.2536
Echinococcus granulosus contactin 0.0084 0.3669 0.3669
Brugia malayi Immunoglobulin I-set domain containing protein 0.0071 0.2064 0.326
Loa Loa (eye worm) hypothetical protein 0.0083 0.351 0.5545
Schistosoma mansoni nephrin 0.0084 0.3669 0.4371
Trypanosoma cruzi adenosine kinase, putative 0.0105 0.6239 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0084 0.3669 0.5796
Echinococcus multilocularis roundabout 2 0.0084 0.3669 0.3669
Brugia malayi protein unc-22 0.0067 0.1606 0.2536
Loa Loa (eye worm) CAMK protein kinase 0.0067 0.1606 0.2536
Brugia malayi Immunoglobulin I-set domain containing protein 0.0067 0.1606 0.2536
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0084 0.3669 0.5796
Brugia malayi Fibronectin type III domain containing protein 0.0106 0.6331 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.3669 0.5796
Schistosoma mansoni cell adhesion molecule 0.0067 0.1606 0.1913
Loa Loa (eye worm) hypothetical protein 0.0105 0.6239 0.9856
Schistosoma mansoni cell adhesion molecule 0.0123 0.8394 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0067 0.1606 0.2536
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0084 0.3669 0.3669

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 5 mg kg-1 Intraperitoneal effective dose required for inhibition of MES-induced seizures in rat ChEMBL. 10956197
IC50 (binding) = 0.001 uM Inhibition of recombinant human adenosine kinase ChEMBL. 10956197
IC50 (binding) = 0.001 uM Inhibitory activity against Human Recombinant Adenosine Kinase ChEMBL. 15857145
IC50 (binding) = 0.001 uM Inhibition of recombinant human adenosine kinase ChEMBL. 10956197
IC50 (binding) = 0.001 uM Inhibitory activity against Human Recombinant Adenosine Kinase ChEMBL. 15857145
Inhibition (functional) = 0 % Tested for inhibition of MES-induced seizures in rat after ip administration of 5 mg/kg ChEMBL. 10956197

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

2 literature references were collected for this gene.

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