Detailed information for compound 1325992

Basic information

Technical information
  • TDR Targets ID: 1325992
  • Name: N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-y noxyoxolan-2-yl]-6-oxo-3H-purin-2-yl]-2-methy lpropanamide
  • MW: 375.379 | Formula: C17H21N5O5
  • H donors: 3 H acceptors: 6 LogP: 0.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCO[C@@H]1C[C@@H](O[C@@H]1CO)n1cnc2c1nc(NC(=O)C(C)C)nc2O
  • InChi: 1S/C17H21N5O5/c1-4-5-26-10-6-12(27-11(10)7-23)22-8-18-13-14(22)19-17(21-16(13)25)20-15(24)9(2)3/h1,8-12,23H,5-7H2,2-3H3,(H2,19,20,21,24,25)/t10-,11-,12-/m1/s1
  • InChiKey: MKGQZKXZWZMTPE-IJLUTSLNSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxy-tetrahydrofuran-2-yl]-6-oxo-3H-purin-2-yl]-2-methyl-propanamide
  • N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxy-2-tetrahydrofuranyl]-6-oxo-3H-purin-2-yl]-2-methylpropanamide
  • N-[6-keto-9-[(2R,4R,5R)-5-methylol-4-propargyloxy-tetrahydrofuran-2-yl]-3H-purin-2-yl]-2-methyl-propionamide
  • N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxy-oxolan-2-yl]-6-oxo-3H-purin-2-yl]-2-methyl-propanamide
  • AM002
  • MLS000562516
  • SMR000453694

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi jmjC domain containing protein 0.0071 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 1 1
Plasmodium vivax JmjC domain containing protein 0.0019 0 0.5
Schistosoma mansoni jumonji domain containing protein 0.0071 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 1 1
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.0033 0.27 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.3529 0.3529
Loa Loa (eye worm) blistered cuticle protein 3 0.007 0.9865 0.9865
Leishmania major ferric reductase, putative 0.0033 0.27 1
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0019 0 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 1 1
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0033 0.27 1
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0019 0 0.5
Onchocerca volvulus Dual oxidase homolog 0.007 0.9865 0.5
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0033 0.27 1
Brugia malayi Blistered cuticle protein 3 0.007 0.9865 0.9865
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 1 1
Plasmodium falciparum JmjC domain-containing protein, putative 0.0019 0 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0071 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4654 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.