Detailed information for compound 226106

Basic information

Technical information
  • TDR Targets ID: 226106
  • Name: 6-(cyclobuten-1-ylmethoxy)-7H-purin-2-amine
  • MW: 217.227 | Formula: C10H11N5O
  • H donors: 2 H acceptors: 3 LogP: 0.56 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(OCC2=CCC2)c2c(n1)nc[nH]2
  • InChi: 1S/C10H11N5O/c11-10-14-8-7(12-5-13-8)9(15-10)16-4-6-2-1-3-6/h2,5H,1,3-4H2,(H3,11,12,13,14,15)
  • InChiKey: UIGGIZYAKZTJSV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(1-cyclobutenylmethoxy)-7H-purin-2-amine
  • [6-(cyclobuten-1-ylmethoxy)-7H-purin-2-yl]amine
  • [6-(1-cyclobutenylmethoxy)-7H-purin-2-yl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens O-6-methylguanine-DNA methyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans 6-O-methylguanine-DNA methylase Get druggable targets OG5_127355 All targets in OG5_127355
Mycobacterium tuberculosis Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra Get druggable targets OG5_127355 All targets in OG5_127355
Candida albicans similar to bacterial Ada regulatory protein Get druggable targets OG5_127355 All targets in OG5_127355
Chlamydia trachomatis methylated-DNA protein-cysteine methyltransferase Get druggable targets OG5_127355 All targets in OG5_127355
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative Get druggable targets OG5_127355 All targets in OG5_127355
Leishmania donovani methylated-DNA-[protein]-cysteine S-methyltransferase, putative Get druggable targets OG5_127355 All targets in OG5_127355
Treponema pallidum methylated-DNA-protein-cysteine S-methyltransferase (dat) Get druggable targets OG5_127355 All targets in OG5_127355
Mycobacterium leprae PROBABLE METHYLATED-DNA--PROTEIN-CYSTEINE METHYLTRANSFERASE OGT (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA Get druggable targets OG5_127355 All targets in OG5_127355
Trichomonas vaginalis methylated-DNA--protein-cysteine methyltransferase, putative Get druggable targets OG5_127355 All targets in OG5_127355
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127355 All targets in OG5_127355
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127355 All targets in OG5_127355
Mycobacterium ulcerans methylated-DNA--protein-cysteine methyltransferase Ogt Get druggable targets OG5_127355 All targets in OG5_127355
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative Get druggable targets OG5_127355 All targets in OG5_127355
Candida albicans 6-O-methylguanine-DNA methylase Get druggable targets OG5_127355 All targets in OG5_127355
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127355 All targets in OG5_127355
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127355 All targets in OG5_127355
Candida albicans similar to bacterial Ada regulatory protein Get druggable targets OG5_127355 All targets in OG5_127355
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
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.1016 1 1
Brugia malayi Uncoordinated protein 44 0.0666 0.6271 0.5
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.1016 1 1
Leishmania major hypothetical protein, conserved 0.0077 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0666 0.6271 0.5
Trichomonas vaginalis methylated-DNA--protein-cysteine methyltransferase, putative 0.0077 0 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0666 0.6271 0.5
Brugia malayi Protein kinase domain containing protein 0.0666 0.6271 0.5
Mycobacterium leprae PROBABLE METHYLATED-DNA--PROTEIN-CYSTEINE METHYLTRANSFERASE OGT (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA 0.0233 0.1664 0.5
Treponema pallidum methylated-DNA-protein-cysteine S-methyltransferase (dat) 0.0077 0 0.5
Mycobacterium tuberculosis Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra 0.0233 0.1664 0.5
Brugia malayi Death domain containing protein 0.0666 0.6271 0.5
Mycobacterium ulcerans methylated-DNA--protein-cysteine methyltransferase Ogt 0.0233 0.1664 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0666 0.6271 0.5
Chlamydia trachomatis methylated-DNA protein-cysteine methyltransferase 0.0077 0 0.5
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0077 0 0.5
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.1016 1 1
Trypanosoma cruzi O-6 methyl-guanine alkyl transferase, putative 0.0077 0 0.5
Onchocerca volvulus Netrin receptor homolog 0.0666 0.6271 0.5
Schistosoma mansoni tumor necrosis factor receptor related 0.1016 1 1
Loa Loa (eye worm) hypothetical protein 0.0666 0.6271 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) uM Concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells; ND denotes no data ChEMBL. 11063604
IC50 (binding) 0 uM Concentration required to reduce AGT activity to 50% of control rate in intact HT-29 human colorectal carcinoma cells; ND denotes no data ChEMBL. 11063604
IC50 (binding) = 0.55 uM Inhibition of AGT activity to 50% of control rate in HT-29 cell extract ChEMBL. 11063604
IC50 (binding) = 0.55 uM Inhibition of AGT activity to 50% of control rate in HT-29 cell extract ChEMBL. 11063604
Inactivation (binding) % Percent of AGT inactivation in HT-29 cell extract at 1 mM concentration; ND denotes no data. ChEMBL. 11063604
Inactivation (binding) ND 0 % Percent of AGT inactivation in HT-29 cell extract at 1 mM concentration; ND denotes no data. ChEMBL. 11063604

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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