Detailed information for compound 172868

Basic information

Technical information
  • TDR Targets ID: 172868
  • Name: 2-[2-chloro-6-(morpholin-4-ylamino)purin-9-yl ]-5-(hydroxymethyl)oxolane-3,4-diol
  • MW: 386.791 | Formula: C14H19ClN6O5
  • H donors: 4 H acceptors: 6 LogP: -0.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(C(C1O)O)n1cnc2c1nc(Cl)nc2NN1CCOCC1
  • InChi: 1S/C14H19ClN6O5/c15-14-17-11(19-20-1-3-25-4-2-20)8-12(18-14)21(6-16-8)13-10(24)9(23)7(5-22)26-13/h6-7,9-10,13,22-24H,1-5H2,(H,17,18,19)
  • InChiKey: SNTVGVURAAEEMQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-chloro-6-(morpholinoamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • 2-[2-chloro-6-(morpholinoamino)-9-purinyl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  • 2-[2-chloro-6-(morpholinoamino)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
Onchocerca volvulus 0.0014 0 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0144 0.0959 0.1107
Mycobacterium ulcerans DNA-directed RNA polymerase subunit beta 0.1369 1 1
Onchocerca volvulus 0.0014 0 0.5
Entamoeba histolytica tartrate dehydrogenase, putative 0.0144 0.0959 0.5
Onchocerca volvulus 0.0014 0 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1188 0.8663 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.0959 0.1107
Brugia malayi Isocitrate dehydrogenase 0.1188 0.8663 1
Brugia malayi Probable isocitrate dehydrogenase 0.0144 0.0959 0.1107
Onchocerca volvulus 0.0014 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1188 0.8663 1
Onchocerca volvulus 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.1188 0.8663 1
Onchocerca volvulus 0.0014 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.1188 0.8663 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.1188 0.8663 1
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0144 0.0959 0.1107
Onchocerca volvulus Neuropeptide F receptor homolog 0.0014 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.1188 0.8663 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.1188 0.8663 0.8521
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0144 0.0959 0.1107
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0014 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0144 0.0959 0.1107
Mycobacterium tuberculosis DNA-directed RNA polymerase (beta chain) RpoB (transcriptase beta chain) (RNA polymerase beta subunit) 0.1369 1 1
Onchocerca volvulus 0.0014 0 0.5
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0144 0.0959 0.1107
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1188 0.8663 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.1188 0.8663 1
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0144 0.0959 0.1107
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0144 0.0959 0.5
Mycobacterium leprae DNA-DIRECTED RNA POLYMERASE (BETA CHAIN) RPOB (TRANSCRIPTASE BETA CHAIN) (RNA POLYMERASE BETA SUBUNIT) 0.1369 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.1188 0.8663 0.5
Treponema pallidum DNA-directed RNA polymerase subunit beta 0.1369 1 0.5
Wolbachia endosymbiont of Brugia malayi DNA-directed RNA polymerase subunit beta/beta' 0.1369 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.1188 0.8663 0.5
Onchocerca volvulus 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Brugia malayi isocitrate dehydrogenase 0.1188 0.8663 1
Plasmodium falciparum DNA-directed RNA polymerase subunit beta, putative 0.1369 1 1
Brugia malayi Probable isocitrate dehydrogenase 0.0144 0.0959 0.1107
Schistosoma mansoni isocitrate dehydrogenase 0.0144 0.0959 0.1107
Onchocerca volvulus 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1188 0.8663 1
Onchocerca volvulus 0.0014 0 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0144 0.0959 0.1107
Schistosoma mansoni unc-13 (munc13) 0.0144 0.0959 0.1107
Toxoplasma gondii isocitrate dehydrogenase 0.1188 0.8663 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.1188 0.8663 0.5
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0144 0.0959 0.1107
Trypanosoma brucei isocitrate dehydrogenase, putative 0.1188 0.8663 0.5
Onchocerca volvulus 0.0014 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.1188 0.8663 0.5
Onchocerca volvulus 0.0014 0 0.5
Onchocerca volvulus 0.0014 0 0.5
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0144 0.0959 0.1107
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.1188 0.8663 1
Onchocerca volvulus 0.0014 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.89 nM Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]-(R)-PIA displacement. ChEMBL. No reference
Ki (binding) = 8 nM Binding affinity for Adenosine A1 receptor ChEMBL. No reference
Ki (binding) = 1900 nM Displacement of [3H]-CGS- 21680 from Adenosine A2 receptor of rat striatal membranes ChEMBL. No reference

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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