Detailed information for compound 50981

Basic information

Technical information
  • TDR Targets ID: 50981
  • Name: 2-[[2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)cyc lopropylidene]methyl]purin-6-yl]amino]ethanol
  • MW: 276.294 | Formula: C12H16N6O2
  • H donors: 4 H acceptors: 5 LogP: -1.18 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNc1nc(N)nc2c1ncn2/C=C\1/C[C@@H]1CO
  • InChi: 1S/C12H16N6O2/c13-12-16-10(14-1-2-19)9-11(17-12)18(6-15-9)4-7-3-8(7)5-20/h4,6,8,19-20H,1-3,5H2,(H3,13,14,16,17)/b7-4-/t8-/m1/s1
  • InChiKey: VMSVNTLPFLTPEK-RBMBQVQZSA-N  

Network

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Synonyms

  • 2-[[2-amino-9-[(Z)-[(2S)-2-(hydroxymethyl)cyclopropylidene]methyl]-6-purinyl]amino]ethanol
  • 2-[[2-azanyl-9-[(Z)-[(2S)-2-(hydroxymethyl)cyclopropylidene]methyl]purin-6-yl]amino]ethanol
  • 2-[[2-amino-9-[(Z)-[(2S)-2-methylolcyclopropylidene]methyl]purin-6-yl]amino]ethanol
  • AIDS-166802
  • AIDS166802
  • (S,Z)-(+)-2-Amino-6-(2-hydroxy)-ethylamino-9-[(2-hydroxymethyl)cyclopropylidenemethyl]purine

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
Loa Loa (eye worm) hypothetical protein 0.0594 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0594 0.5 0.5
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0594 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM Cytotoxicity in uninfected CEM cells ChEMBL. 12672254
CC50 (functional) > 100 uM Cytotoxicity in uninfected CEM cells ChEMBL. 12672254
CC50 (functional) > 181 uM Cytotoxicity in uninfected Daudi cells ChEMBL. 12672254
CC50 (functional) > 181 uM Cytotoxicity in uninfected Daudi cells ChEMBL. 12672254
CC50 (functional) > 362 uM Cytotoxicity in uninfected MEF cells ChEMBL. 12672254
CC50 (functional) > 362 uM Cytotoxicity in uninfected MEF cells ChEMBL. 12672254
Cytotoxicity (functional) = 39 Visual cytotoxicity was scored on uninfected HFF cells not affected by virus in the HCMV (Towne strain) plaque reduction assay ChEMBL. 12672254
Cytotoxicity (functional) > 72 Cytotoxicity was scored on uninfected HFF cells not affected by virus in the HCMV (AD169 strain) by neutral red uptake ChEMBL. 12672254
Cytotoxicity (functional) > 362 Cytotoxicity was scored on uninfected HFF cells not affected by virus in the HCMV (AD169 strain) by neutral red uptake ChEMBL. 12672254
EC50 (functional) = 11.9 uM Concentration inhibiting the replication of MCMV in MEF cells ChEMBL. 12672254
EC50 (functional) > 20 uM Concentration inhibiting the replication of EBV in H-1 cells by DNA hybridization assay ChEMBL. 12672254
EC50 (functional) > 20 uM Inhibition of the replication of HBV in 2.2.15 cells, by DNA hybridization assay ChEMBL. 12672254
EC50 (functional) > 50 uM Concentration inhibiting the replication of HSV-1 in Vero cells determined by plaque reduction assay ChEMBL. 12672254
EC50 (functional) > 50 uM Concentration inhibiting the replication of HSV-2 in Vero cells. ChEMBL. 12672254
EC50 (functional) > 60 uM Concentration inhibiting the replication of HBV in HFF cells by plaque reduction assay ChEMBL. 12672254
EC50 (functional) > 100 uM Concentration inhibiting the replication of HSV-1 in BSC-1 cells determined by ELISA assay ChEMBL. 12672254
EC50 (functional) > 181 uM Concentration inhibiting the replication of EBV in Daudi cells ChEMBL. 12672254

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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