Detailed information for compound 1681675

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 595.518 | Formula: C22H23F6N7O4S
  • H donors: 5 H acceptors: 6 LogP: 1.7 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCCCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
  • InChi: 1S/C22H23F6N7O4S/c23-21(24,25)10-4-11(22(26,27)28)6-12(5-10)34-20(38)30-2-1-3-40-7-13-15(36)16(37)19(39-13)35-9-33-14-17(29)31-8-32-18(14)35/h4-6,8-9,13,15-16,19,36-37H,1-3,7H2,(H2,29,31,32)(H2,30,34,38)/t13-,15-,16-,19-/m1/s1
  • InChiKey: JTVNFBAUSZIXOH-NVQRDWNXSA-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
Echinococcus multilocularis histone h3 methyltransferase Get druggable targets OG5_130680 All targets in OG5_130680
Loa Loa (eye worm) hypothetical protein 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
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 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
Leishmania major importin beta-1 subunit, putative 0.002 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.171 0.1548
Plasmodium vivax importin-beta 2, putative 0.0025 0.0192 0.5
Echinococcus multilocularis tar DNA binding protein 0.0062 0.171 0.1548
Schistosoma mansoni tar DNA-binding protein 0.0062 0.171 0.1548
Trypanosoma cruzi importin beta-1 subunit, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0155 0.5512 0.5424
Trypanosoma brucei importin beta-1 subunit, putative 0.0025 0.0192 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.171 0.1548
Echinococcus granulosus tar DNA binding protein 0.0062 0.171 0.1548
Trichomonas vaginalis Importin beta-1 subunit, putative 0.002 0 0.5
Trichomonas vaginalis importin beta-1, putative 0.002 0 0.5
Brugia malayi RNA binding protein 0.0062 0.171 0.2854
Toxoplasma gondii HEAT repeat-containing protein 0.0025 0.0192 0.5
Echinococcus multilocularis snurportin 1 0.0265 1 1
Brugia malayi TAR-binding protein 0.0062 0.171 0.2854
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.171 0.2854
Plasmodium falciparum importin beta, putative 0.0025 0.0192 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0265 1 1
Entamoeba histolytica hypothetical protein 0.002 0 0.5
Trypanosoma brucei importin beta-1 subunit, putative 0.0025 0.0192 0.5
Loa Loa (eye worm) TAR-binding protein 0.0062 0.171 0.1548
Schistosoma mansoni tar DNA-binding protein 0.0062 0.171 0.1548
Echinococcus multilocularis histone h3 methyltransferase 0.0155 0.5512 0.5424
Schistosoma mansoni tar DNA-binding protein 0.0062 0.171 0.1548
Trichomonas vaginalis Importin beta-1 subunit, putative 0.002 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.171 0.1548
Brugia malayi RNA, U transporter 1 0.0071 0.2061 0.3513
Loa Loa (eye worm) RNA binding protein 0.0062 0.171 0.1548
Schistosoma mansoni hypothetical protein 0.0265 1 1
Echinococcus granulosus histone h3 methyltransferase 0.0155 0.5512 0.5424
Schistosoma mansoni histone J3 methyltransferase 0.0155 0.5512 0.5424
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0155 0.5512 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.08 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

1 literature reference was collected for this gene.

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