Detailed information for compound 1844406

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.605 | Formula: C25H36N8O4
  • H donors: 5 H acceptors: 6 LogP: 1 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CCCNC(=O)Nc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C25H36N8O4/c1-25(2,3)15-6-8-16(9-7-15)31-24(36)27-10-5-11-32(4)12-17-19(34)20(35)23(37-17)33-14-30-18-21(26)28-13-29-22(18)33/h6-9,13-14,17,19-20,23,34-35H,5,10-12H2,1-4H3,(H2,26,28,29)(H2,27,31,36)/t17-,19-,20-,23-/m1/s1
  • InChiKey: DHTNDMXCZIAPMX-ZDXOVATRSA-N  

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
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 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
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
Echinococcus multilocularis 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
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0265 0.315 0.0954
Onchocerca volvulus Putative GMP reductase 0.021 0.1572 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0475 0.9144 0.8869
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0505 1 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.021 0.1572 0.1572
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0505 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0505 1 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0475 0.9144 0.5
Loa Loa (eye worm) GMP reductase 0.021 0.1572 0.1572
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0505 1 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.0505 1 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.021 0.1572 0.1572
Brugia malayi GMP reductase 0.021 0.1572 0.1572
Loa Loa (eye worm) IMP dehydrogenase 1 0.0505 1 1
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0505 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0505 1 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0505 1 0.5
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0505 1 1
Leishmania major guanosine monophosphate reductase 0.0505 1 0.5
Trypanosoma cruzi GMP reductase 0.0505 1 0.5
Trypanosoma brucei GMP reductase 0.0505 1 0.5
Trypanosoma cruzi GMP reductase 0.0505 1 0.5
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0505 1 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0505 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0505 1 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0475 0.9144 0.5
Toxoplasma gondii IMP dehydrogenas 0.0505 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 13 nM Competitive inhibition of recombinant human DOT1L using adenosine/deazaadenosine as substrate and SAM cofactor ChEMBL. 23879463

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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