Detailed information for compound 980596

Basic information

Technical information
  • TDR Targets ID: 980596
  • Name: (2R,3R,4S,5R)-2-[2-(cyclopentylamino)-6-[(3-i odophenyl)methylamino]purin-9-yl]-5-(hydroxym ethyl)oxolane-3,4-diol
  • MW: 566.392 | Formula: C22H27IN6O4
  • H donors: 5 H acceptors: 6 LogP: 2.49 Rotable bonds: 7 Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC1CCCC1)nc2NCc1cccc(c1)I
  • InChi: 1S/C22H27IN6O4/c23-13-5-3-4-12(8-13)9-24-19-16-20(28-22(27-19)26-14-6-1-2-7-14)29(11-25-16)21-18(32)17(31)15(10-30)33-21/h3-5,8,11,14-15,17-18,21,30-32H,1-2,6-7,9-10H2,(H2,24,26,27,28)/t15-,17-,18-,21-/m1/s1
  • InChiKey: LHBHLMDZZPVEIF-QTQZEZTPSA-N  

Network

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Synonyms

  • (2R,3R,4S,5R)-2-[2-(cyclopentylamino)-6-[(3-iodophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-[2-(cyclopentylamino)-6-[(3-iodophenyl)methylamino]-9-purinyl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • (2R,3R,4S,5R)-2-[2-(cyclopentylamino)-6-[(3-iodobenzyl)amino]purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.44 uM Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 infected in mouse macrophage by reporter dye assay ChEMBL. 17698622
IC50 (functional) = 5.86 uM Antitrypanosomal activity against tbat1 knockout Trypanosoma cruzi BS221 infected in mouse macrophage by reporter dye assay ChEMBL. 17698622
IC50 (functional) > 10 uM Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 infected mice (Mus musculus) macrophage by reporter dye assay ChEMBL. 17698622
IC50 (functional) = 10.9 uM Antitrypanosomal activity against wild type Trypanosoma cruzi BS221 infected in mouse macrophage by reporter dye assay ChEMBL. 17698622
IC50 (functional) < 30 uM Antileishmanial activity against Leishmania donovani MHOMET-67/L82 amastigotes infected in mouse macrophage by reporter dye assay ChEMBL. 17698622
IC50 (functional) < 30 uM Trypanocidal activity against Trypanosoma cruzi Tulahuen C4 trypomastigotes infected in mouse macrophage by reporter dye assay ChEMBL. 17698622

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 17698622
Trypanosoma brucei gambiense 17698622
Plasmodium falciparum 17698622

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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