Detailed information for compound 2011219

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.59 | Formula: C25H35N7O4
  • H donors: 6 H acceptors: 5 LogP: 1.64 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)NCCCNC[C@@H]1O[C@@H]([C@H]([C@H]1O)O)n1ccc2c1ncnc2N
  • InChi: 1S/C25H35N7O4/c1-25(2,3)15-5-7-16(8-6-15)31-24(35)28-11-4-10-27-13-18-19(33)20(34)23(36-18)32-12-9-17-21(26)29-14-30-22(17)32/h5-9,12,14,18-20,23,27,33-34H,4,10-11,13H2,1-3H3,(H2,26,29,30)(H2,28,31,35)/t18-,19-,20-,23-/m0/s1
  • InChiKey: SOMJJYYPSTVHMN-MXBUBSDBSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens DOT1-like histone H3K79 methyltransferase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130680 All targets in OG5_130680
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific Get druggable targets OG5_130680 All targets in OG5_130680
Echinococcus multilocularis histone h3 methyltransferase Get druggable targets OG5_130680 All targets in OG5_130680
Schistosoma mansoni histone J3 methyltransferase Get druggable targets OG5_130680 All targets in OG5_130680
Echinococcus granulosus histone h3 methyltransferase Get druggable targets OG5_130680 All targets in OG5_130680
Schistosoma japonicum ko:K05302 histone-lysine N-methyltransferase [EC2.1.1.43], putative Get druggable targets OG5_130680 All targets in OG5_130680
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 multilocularis histone h3 methyltransferase 0.0155 1 1
Trypanosoma cruzi protein arginine n-methyltransferase 7 0.0153 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0155 1 1
Trypanosoma brucei protein arginine n-methyltransferase 7 0.0153 0 0.5
Schistosoma mansoni histone J3 methyltransferase 0.0155 1 1
Leishmania major arginine N-methyltransferase, type III, putative;with=GeneDB:Tb927.7.5490 0.0153 0 0.5
Trypanosoma cruzi arginine N-methyltransferase, type III 0.0153 0 0.5
Echinococcus granulosus histone h3 methyltransferase 0.0155 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 1000 nM BindingDB_Patents: Biochemical Assay. Compound was serially diluted 3 fold in DMSO for 10 points and 1 µl was plated in a 384 well microtiter plate. Positive control (100% inhibition standard) was 2.5 uM final concentration of S-adenosyl-L-homocysteine and negative control (0% inhibition standard) contained 1 µl of DMSO. Compound was then incubated for 30 minutes with 40 µl per well of DOT1L(1-416) (0.25 nM final concentration in assay buffer: 20 mM TRIS, pH 8.0, 10 mM NaCl, 0.002% Tween20, 0.005% Bovine Skin Gelatin, 100 mM KCl, and 0.5 mM DTT). 10 µl per well of substrate mix (same assay buffer with 200 nM S-[methyl-3H]-adenosyl-L methionine, 600 nM of unlabeled S-[methyl-3H]-adenosyl-L methionine, and 20 nM oligonucleosome) was added to initiate the reaction. Reaction was incubated for 120 minutes at room temperature and quenched with 10 µl per well of 100 µM S-methyl-adenosyl-L methionine. ChEMBL. No reference

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.