Detailed information for compound 1844407

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-/m0/s1
  • InChiKey: RHXRYVGFCIUCNP-DAQNBYSMSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 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
Schistosoma mansoni hypothetical protein 0.0064 0.3278 0.2658
Brugia malayi SEA domain containing protein 0.0064 0.3278 0.3078
Trypanosoma brucei histone-lysine n-methyltransferase 0.002 0 0.5
Loa Loa (eye worm) DOMON domain-containing protein 0.0064 0.3278 0.3078
Trypanosoma cruzi Histone methylation protein DOT1, putative 0.002 0 0.5
Onchocerca volvulus 0.0064 0.3278 0.5
Toxoplasma gondii hypothetical protein 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.3278 0.3078
Echinococcus multilocularis histone h3 methyltransferase 0.0155 1 0.5
Brugia malayi Muscle positioning protein 4 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 methylation protein DOT1, putative 0.002 0 0.5
Schistosoma mansoni histone J3 methyltransferase 0.0155 1 1
Trypanosoma cruzi histone-lysine N-methyltransferase, putative 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.3278 0.3078
Leishmania major hypothetical protein, conserved 0.002 0 0.5
Trypanosoma brucei Histone-lysine N-methyltransferase, H3 lysine-76 specific 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
Loa Loa (eye worm) hypothetical protein 0.0155 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 50 uM Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor ChEMBL. 23879463
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 human recombinant DOT1L (catalytic domain 1 to 472) using [3H]-SAM by scintillation containing ChEMBL. 23795283
Ki (binding) > 50 uM Inhibition of PRMT1 (unknown origin) ChEMBL. 23795283

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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