Detailed information for compound 1844409

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.685 | Formula: C28H42N8O3
  • H donors: 5 H acceptors: 6 LogP: 2.39 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccc(cc1)C(C)(C)C)NCCCN(C(C)C)C[C@H]1C[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
  • InChi: 1S/C28H42N8O3/c1-17(2)35(12-6-11-30-27(39)34-20-9-7-19(8-10-20)28(3,4)5)14-18-13-21(24(38)23(18)37)36-16-33-22-25(29)31-15-32-26(22)36/h7-10,15-18,21,23-24,37-38H,6,11-14H2,1-5H3,(H2,29,31,32)(H2,30,34,39)/t18-,21-,23-,24+/m1/s1
  • InChiKey: RHXRYVGFCIUCNP-ABZSKANCSA-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
Schistosoma japonicum ko:K05302 histone-lysine N-methyltransferase [EC2.1.1.43], putative 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
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
Echinococcus granulosus 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
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) DOMON domain-containing protein 0.0064 0.3278 0.3078
Trypanosoma brucei histone-lysine n-methyltransferase 0.002 0 0.5
Trypanosoma cruzi Histone methylation protein DOT1, putative 0.002 0 0.5
Onchocerca volvulus 0.0064 0.3278 0.5
Leishmania major hypothetical protein, conserved 0.002 0 0.5
Echinococcus granulosus histone h3 methyltransferase 0.0155 1 0.5
Leishmania major histone-lysine N-methyltransferase, putative 0.002 0 0.5
Brugia malayi SEA domain containing protein 0.0064 0.3278 0.3078
Schistosoma mansoni hypothetical protein 0.0064 0.3278 0.2658
Leishmania major hypothetical protein, conserved 0.002 0 0.5
Onchocerca volvulus 0.0064 0.3278 0.5
Trypanosoma brucei Histone methylation protein DOT1, putative 0.002 0 0.5
Onchocerca volvulus 0.0064 0.3278 0.5
Onchocerca volvulus 0.0064 0.3278 0.5
Trypanosoma brucei Histone-lysine N-methyltransferase, H3 lysine-76 specific 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0155 1 1
Echinococcus multilocularis histone h3 methyltransferase 0.0155 1 0.5
Brugia malayi Muscle positioning protein 4 0.0064 0.3278 0.3078
Toxoplasma gondii hypothetical protein 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.3278 0.3078
Trypanosoma cruzi Histone-lysine N-methyltransferase, H3 lysine-76 specific 0.002 0 0.5
Onchocerca volvulus 0.0064 0.3278 0.5
Trypanosoma cruzi histone-lysine N-methyltransferase, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.3278 0.3078
Schistosoma mansoni histone J3 methyltransferase 0.0155 1 1
Trypanosoma cruzi Histone methylation protein DOT1, putative 0.002 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CLH (ADMET) = 0.36 uL/min Intrinsic clearance in human liver microsomes assessed per mg of protein ChEMBL. 23879463
CLH (ADMET) = 0.36 uL/min Intrinsic clearance in human liver microsomes measured per gram of protein at 200 uM measured after 1 by LC/MS/MS method ChEMBL. 23795283
IC50 (functional) = 0.2 uM Induction of histone methylation in human MV4-11 cells assessed as H3K79 methylation after 4 days by Western blot analysis ChEMBL. 23795283
Ki (binding) = 1.1 nM Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor ChEMBL. 23879463
Ki (binding) = 0.0011 uM Inhibition of human recombinant DOT1L (catalytic domain 1 to 472) using [3H]-SAM by scintillation containing ChEMBL. 23795283
Ki (binding) > 50 uM Inhibition of SUV39H1 (unknown origin) ChEMBL. 23795283
Ki (binding) > 50 uM Inhibition of CARM1 (unknown origin) ChEMBL. 23795283
Ki (binding) > 50 uM Inhibition of PRMT1 (unknown origin) ChEMBL. 23795283

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23795283

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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