Detailed information for compound 258120

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.149 | Formula: C11H11BrN6O
  • H donors: 3 H acceptors: 2 LogP: -0.22 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cncc(c1)COC1N=C(N)Nc2c1[nH]cn2
  • InChi: 1S/C11H11BrN6O/c12-7-1-6(2-14-3-7)4-19-10-8-9(16-5-15-8)17-11(13)18-10/h1-3,5,10H,4H2,(H,15,16)(H3,13,17,18)
  • InChiKey: PFYZTDBTAKFOTL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Leishmania donovani methylated-DNA-[protein]-cysteine S-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
Trichomonas vaginalis methylated-DNA--protein-cysteine methyltransferase, putative 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
Candida albicans similar to bacterial Ada regulatory protein 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
Treponema pallidum methylated-DNA-protein-cysteine S-methyltransferase (dat) 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
Leishmania infantum hypothetical protein, conserved 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
Candida albicans 6-O-methylguanine-DNA methylase 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
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
Candida albicans similar to bacterial Ada regulatory protein 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
Mycobacterium ulcerans methylated-DNA--protein-cysteine methyltransferase Ogt 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
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0568 1 1
Echinococcus multilocularis carbonic anhydrase II 0.0568 1 1
Trichomonas vaginalis methylated-DNA--protein-cysteine methyltransferase, putative 0.0077 0 0.5
Treponema pallidum methylated-DNA-protein-cysteine S-methyltransferase (dat) 0.0077 0 0.5
Echinococcus granulosus carbonic anhydrase II 0.0568 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0568 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0568 1 1
Toxoplasma gondii hypothetical protein 0.0171 0.1926 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0568 1 1
Mycobacterium leprae PROBABLE METHYLATED-DNA--PROTEIN-CYSTEINE METHYLTRANSFERASE OGT (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA 0.0233 0.318 0.5
Mycobacterium ulcerans methylated-DNA--protein-cysteine methyltransferase Ogt 0.0233 0.318 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0568 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0568 1 1
Plasmodium falciparum carbonic anhydrase 0.0171 0.1926 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0568 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0568 1 0.5
Chlamydia trachomatis methylated-DNA protein-cysteine methyltransferase 0.0077 0 0.5
Leishmania major carbonic anhydrase-like protein 0.0568 1 1
Mycobacterium tuberculosis Methylated-DNA--protein-cysteine methyltransferase Ogt (6-O-methylguanine-DNA methyltransferase) (O-6-methylguanine-DNA-alkyltra 0.0233 0.318 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.2 uM O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity) ChEMBL. 9857094
IC50 (binding) = 0.2 uM O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity in Raji cells (Concentration of inactivator required to produce 50% reduction in ATPase activity) ChEMBL. 9857094
IC50 (binding) = 0.25 uM O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) ChEMBL. 9857094
IC50 (binding) = 0.25 uM O6-Alkylguanine-DNA Alkyltransferase-Inactivating Activity (Concentration of inactivator required to produce 50% reduction in ATPase activity) ChEMBL. 9857094
T1/2 (ADMET) > 48 hr In vitro half-life of the compound at 37 degree centigrade in phosphate-buffered saline(PBS; pH =7-7.2) ChEMBL. 9857094

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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