Detailed information for compound 51946

Basic information

Technical information
  • TDR Targets ID: 51946
  • Name: 2-anilino-3,7-dihydropurin-6-one
  • MW: 227.222 | Formula: C11H9N5O
  • H donors: 3 H acceptors: 4 LogP: 1.67 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1[nH]c(Nc2ccccc2)nc2c1ncn2
  • InChi: 1S/C11H9N5O/c17-10-8-9(13-6-12-8)15-11(16-10)14-7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16,17)
  • InChiKey: JDCULXHGRMPCAM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-phenylazanyl-3,7-dihydropurin-6-one
  • N(2)-phenylguanine
  • 2-(phenylamino)-3,7-dihydropurin-6-one
  • 40769-49-1
  • ZINC01514736
  • 1,7-Dihydro-2-(phenylamino)-6H-purin-6-one
  • 6H-Purin-6-one, 1,7-dihydro-2-(phenylamino)-
  • 6H-Purin-6-one, 1,9-dihydro-2-(phenylamino)-
  • AIDS-192771
  • AIDS192771

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human herpesvirus 2 Thymidine kinase Starlite/ChEMBL References
Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1) Thymidine kinase Starlite/ChEMBL References
Human herpesvirus 1 Thymidine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Deoxynucleoside kinase Get druggable targets OG5_131626 All targets in OG5_131626
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
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2461 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0941 0.3039 1
Echinococcus granulosus dihydrofolate reductase 0.2461 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0941 0.3039 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0323 0.0208 0.0208
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0323 0.0208 0.0208
Trichomonas vaginalis conserved hypothetical protein 0.0323 0.0208 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0323 0.0208 0.0208
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2461 1 0.5
Giardia lamblia Deoxynucleoside kinase 0.0909 0.2893 0.5
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0323 0.0208 0.0208
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0941 0.3039 1
Brugia malayi Dihydrofolate reductase 0.2461 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0941 0.3039 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0323 0.0208 0.0208
Loa Loa (eye worm) dihydrofolate reductase 0.2461 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0323 0.0208 0.0208
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2461 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0941 0.3039 0.5
Schistosoma mansoni dihydrofolate reductase 0.2461 1 1
Chlamydia trachomatis dihydrofolate reductase 0.2461 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0941 0.3039 0.5
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0323 0.0208 0.0208
Echinococcus multilocularis dihydrofolate reductase 0.2461 1 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0323 0.0208 0.0208

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 8 uM Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase ChEMBL. 2840499
EC50 (binding) = 8 uM Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase ChEMBL. 2840499
IC50 (binding) = 5.1 Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells ChEMBL. 1323680
IC50 (binding) = 5.8 Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells ChEMBL. 1323680
IC50 (binding) = 1.6 uM Inhibition of HSV-2 thymidine kinase, 2 microM [3H]-thymidine and ATP as phosphate donor ChEMBL. 7837239
IC50 (functional) = 1.6 uM Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2 ChEMBL. 2153203
IC50 (binding) = 1.6 uM Inhibition of HSV-2 thymidine kinase, 2 microM [3H]-thymidine and ATP as phosphate donor ChEMBL. 7837239
IC50 (functional) = 1.6 uM Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2 ChEMBL. 2153203
IC50 (binding) = 8 uM Inhibition of HSV-1 thymidine kinase, 1 microM [3H]-thymidine and ATP as phosphate donor ChEMBL. 7837239
IC50 (functional) = 8 uM Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1 ChEMBL. 2153203
IC50 (binding) = 8 uM Inhibition of HSV-1 thymidine kinase, 1 microM [3H]-thymidine and ATP as phosphate donor ChEMBL. 7837239
IC50 (functional) = 8 uM Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1 ChEMBL. 2153203
Inhibition (binding) = 0 % Inhibition against DNA-Dependent ATPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells ChEMBL. 7752206
Inhibition (binding) = 0 % Inhibition against DNA-Dependent ATPase activity of HSV-1 helicase-primase in HSV-1-infected CV-1 cells ChEMBL. 7752206
Log (binding) = 5.1 1/IC50 Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells ChEMBL. 1323680
Log (binding) = 5.8 1/IC50 Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells ChEMBL. 1323680

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

5 literature references were collected for this gene.

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