Detailed information for compound 1683039

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.491 | Formula: C17H26N6O5S
  • H donors: 5 H acceptors: 7 LogP: -2.89 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CSCC[C@@H](C(=O)O)N)C
  • InChi: 1S/C17H26N6O5S/c1-8(2)22-14-11-15(20-6-19-14)23(7-21-11)16-13(25)12(24)10(28-16)5-29-4-3-9(18)17(26)27/h6-10,12-13,16,24-25H,3-5,18H2,1-2H3,(H,26,27)(H,19,20,22)/t9-,10+,12+,13+,16+/m0/s1
  • InChiKey: PIXRNBIRAKIAAQ-UOYPZJKHSA-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 DOT1-like histone H3K79 methyltransferase Starlite/ChEMBL 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
Echinococcus multilocularis histone h3 methyltransferase 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
Schistosoma mansoni histone J3 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
Echinococcus granulosus histone h3 methyltransferase 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
Loa Loa (eye worm) hypothetical protein 0.0155 1 1
Onchocerca volvulus Tyrosine kinase homolog 0.0131 0.84 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0461 0.0359
Schistosoma mansoni cell adhesion molecule 0.0015 0.0536 0.0536
Echinococcus granulosus histone h3 methyltransferase 0.0155 1 1
Toxoplasma gondii hypothetical protein 0.002 0.0872 0.5
Echinococcus granulosus twitchin 0.0011 0.0272 0.0168
Schistosoma mansoni nephrin 0.0014 0.0496 0.0496
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0011 0.0313 0.021
Loa Loa (eye worm) hypothetical protein 0.0012 0.0348 0.0245
Trypanosoma cruzi Histone-lysine N-methyltransferase, H3 lysine-76 specific 0.002 0.0872 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0348 0.0245
Schistosoma mansoni nephrin 0.0008 0.0105 0.0105
Echinococcus multilocularis roundabout 2 0.0017 0.0684 0.0585
Trypanosoma brucei Histone-lysine N-methyltransferase, H3 lysine-76 specific 0.002 0.0872 0.5
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0009 0.0124 0.0019
Trypanosoma brucei Histone methylation protein DOT1, putative 0.002 0.0872 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0124 0.0019
Brugia malayi Immunoglobulin I-set domain containing protein 0.0012 0.0348 0.0245
Loa Loa (eye worm) hypothetical protein 0.0009 0.0124 0.0019
Echinococcus granulosus Immunoglobulin 0.0009 0.0124 0.0019
Loa Loa (eye worm) TK/KIN16 protein kinase 0.014 0.902 0.901
Loa Loa (eye worm) hypothetical protein 0.0009 0.0124 0.0019
Schistosoma mansoni histone J3 methyltransferase 0.0155 1 1
Trypanosoma cruzi histone-lysine N-methyltransferase, putative 0.002 0.0872 0.5
Echinococcus multilocularis histone h3 methyltransferase 0.0155 1 1
Schistosoma mansoni neuroglian 0.0008 0.0105 0.0105
Echinococcus granulosus roundabout 2 0.0017 0.0684 0.0585
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0008 0.0105 0.0105
Loa Loa (eye worm) hypothetical protein 0.0014 0.0461 0.0359
Trypanosoma cruzi Histone methylation protein DOT1, putative 0.002 0.0872 0.5
Echinococcus granulosus defective proboscis extension response 0.0009 0.0124 0.0019
Schistosoma mansoni cell adhesion molecule 0.0008 0.0105 0.0105
Leishmania major hypothetical protein, conserved 0.002 0.0872 0.5
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0009 0.0124 0.0124
Trypanosoma cruzi Histone methylation protein DOT1, putative 0.002 0.0872 0.5
Echinococcus multilocularis Immunoglobulin 0.0009 0.0124 0.0019
Loa Loa (eye worm) hypothetical protein 0.0012 0.0348 0.0245
Leishmania major hypothetical protein, conserved 0.002 0.0872 0.5
Echinococcus multilocularis Immunoglobulin 0.0009 0.0124 0.0019
Brugia malayi Immunoglobulin I-set domain containing protein 0.014 0.902 0.901
Schistosoma mansoni cell adhesion molecule 0.0008 0.0105 0.0105
Schistosoma mansoni vesicular amine transporter 0.0009 0.0124 0.0124
Brugia malayi hypothetical protein 0.0012 0.0348 0.0245
Loa Loa (eye worm) hypothetical protein 0.0011 0.0313 0.021
Leishmania major histone-lysine N-methyltransferase, putative 0.002 0.0872 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0009 0.0124 0.0124
Echinococcus granulosus neuroglian 0.0011 0.0272 0.0168
Trypanosoma brucei histone-lysine n-methyltransferase 0.002 0.0872 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0012 0.0348 0.0245
Echinococcus multilocularis neuroglian 0.0011 0.0272 0.0168

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of N-terminally FLAG-tagged wild type EZH2 in EZH2/SUZ12/EED/RbAp48 complex (unknown origin) expressed in baculovirus infected in SF9 cells assessed as inhibition of methylation of nucleosomes at H3K27 at 20 uM by scintillation counting in presence of [3H]SAM ChEMBL. 25746813
Ki (binding) = 3.8 uM Inhibition of human recombinant DOT1L catalytic domain amino acid (1 to 472) using [3H]-SAM after 30 mins by scintillation counter ChEMBL. 22924785

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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