Detailed information for compound 50601

Basic information

Technical information
  • TDR Targets ID: 50601
  • Name: 2-amino-8-chloro-9-(2-hydroxyethoxymethyl)-3H -purin-6-one
  • MW: 259.65 | Formula: C8H10ClN5O3
  • H donors: 3 H acceptors: 3 LogP: -0.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCOCn1c(Cl)nc2c1nc(N)[nH]c2=O
  • InChi: 1S/C8H10ClN5O3/c9-7-11-4-5(12-8(10)13-6(4)16)14(7)3-17-2-1-15/h15H,1-3H2,(H3,10,12,13,16)
  • InChiKey: MYTTVFRFXXXOKZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-azanyl-8-chloro-9-(2-hydroxyethoxymethyl)-3H-purin-6-one

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) TKL/MLK/LZK protein kinase 0.0829 0.9749 1
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0829 0.9749 1
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi Dopamine receptor 0.0406 0.2436 0.2499
Brugia malayi RE15519p 0.0406 0.2436 0.2499
Brugia malayi hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) neuropeptide F receptor 0.0406 0.2436 0.2499
Loa Loa (eye worm) TYRA-2 protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Brugia malayi hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Onchocerca volvulus 0.0406 0.2436 0.5
Onchocerca volvulus 0.0406 0.2436 0.5
Brugia malayi Serotonin receptor 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi hypothetical protein 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Brugia malayi GnHR receptor homolog 0.0406 0.2436 0.2499
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0406 0.2436 0.2499
Brugia malayi sulfakinin receptor protein 0.0406 0.2436 0.2499
Brugia malayi Protein kinase domain containing protein 0.0829 0.9749 1
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0829 0.9749 1
Loa Loa (eye worm) G-protein coupled receptor 0.0406 0.2436 0.2499
Brugia malayi hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi putative neuropeptide receptor 0.0406 0.2436 0.2499
Brugia malayi G protein-coupled receptor 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Brugia malayi hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0829 0.9749 1
Brugia malayi larval opioid receptor 0.0406 0.2436 0.2499
Brugia malayi follicle stimulating hormone receptor 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Onchocerca volvulus 0.0406 0.2436 0.5
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi Tachykinin-like peptides receptor 99D 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0406 0.2436 0.2499
Brugia malayi hypothetical protein 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Brugia malayi ORL1-like opioid receptor 0.0406 0.2436 0.2499
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0406 0.2436 0.2499
Loa Loa (eye worm) neuropeptide F receptor 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Brugia malayi Melatonin receptor type 1A 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi neuropeptide F receptor 0.0406 0.2436 0.2499
Brugia malayi Dopamine receptor protein 1 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) melatonin receptor type 1A 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi Dopamine receptor protein 2 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0406 0.2436 0.2499
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0829 0.9749 1
Brugia malayi neuropeptide F receptor 0.0406 0.2436 0.2499
Brugia malayi hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0406 0.2436 0.2499
Brugia malayi hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0406 0.2436 0.5
Loa Loa (eye worm) G-protein coupled receptor 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Brugia malayi G-protein coupled receptor 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi G protein-coupled receptor F59B2.13 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi Serotonin receptor 0.0406 0.2436 0.2499
Brugia malayi hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Onchocerca volvulus 0.0406 0.2436 0.5
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Onchocerca volvulus Neuropeptide F receptor homolog 0.0406 0.2436 0.5
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Brugia malayi G-protein coupled receptor 0.0406 0.2436 0.2499
Brugia malayi AKH receptor 0.0406 0.2436 0.2499
Brugia malayi putative neuropeptide receptor NPR1 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499
Loa Loa (eye worm) hypothetical protein 0.0406 0.2436 0.2499

Activities

Activity type Activity value Assay description Source Reference
Antiviral index (functional) > 6 Ratio of ID50 for dThd or dUrd incorporation to ID50 for HSV-1, HSV-2 or VV(whatever was lowest) ChEMBL. 6092636
IC50 (ADMET) > 200 uM Cytotoxicity against mouse L1210/0 cells after 48 hrs ChEMBL. 17341060
ID50 (functional) = 70 ug ml-1 Concentration required to reduce cytopathogenicity of Herpes simplex virus type 1 (strain KOS) by 50% in primary rabbit kidney (PRK) cells ChEMBL. 6092636
ID50 (functional) = 350 ug ml-1 Inhibitory concentration required to reduce cell growth of Murine Leukemia L1210 cells ChEMBL. 6092636
ID50 (functional) = 350 ug ml-1 Inhibitory concentration required to reduce cell growth of Murine Leukemia L1210 cells ChEMBL. 6092636
ID50 (functional) > 400 ug ml-1 Concentration required to reduce cytopathogenicity of Herpes simplex virus type 2 (strain G) by 50% in primary rabbit kidney (PRK) cells ChEMBL. 6092636
ID50 (functional) > 400 ug ml-1 Concentration required to reduce cytopathogenicity of vaccinia virus by 50% in primary rabbit kidney (PRK) cells ChEMBL. 6092636
ID50 (functional) > 400 ug ml-1 Concentration required to reduce cytopathogenicity of Vesicular stomatitis virus by 50% in primary rabbit kidney (PRK) cells ChEMBL. 6092636
ID50 (functional) > 400 ug ml-1 Inhibitory concentration required to reduce incorporation of 2-deoxythymidine (dThd) into DNA of Primary Rabbit kidney (PRK) cell cultures ChEMBL. 6092636
ID50 (functional) > 400 ug ml-1 Inhibitory concentration required to reduce 2-deoxyuridine ([3H-1'2']dUrd) incorporation into DNA of Primary Rabbit kidney (PRK) cell cultures ChEMBL. 6092636
ID50 (functional) > 1000 ug ml-1 Inhibitory concentration required to reduce [3H-methyl]-dThd C incorporation into cellular DNA by 50% in Murine Leukemia L1210 cells ChEMBL. 6092636
ID50 (functional) > 1000 ug ml-1 Inhibitory concentration required to reduce [3H1',2']dUrd incorporation into cellular DNA by 50% in Murine Leukemia L1210 cells ChEMBL. 6092636
ID50 (functional) > 1000 ug ml-1 Inhibitory concentration required to reduce [3H-methyl]-dThd C incorporation into cellular DNA by 50% in Murine Leukemia L1210 cells ChEMBL. 6092636
ID50 (functional) > 1000 ug ml-1 Inhibitory concentration required to reduce [3H1',2']dUrd incorporation into cellular DNA by 50% in Murine Leukemia L1210 cells ChEMBL. 6092636

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

2 literature references were collected for this gene.

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