Detailed information for compound 1061868

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 488.56 | Formula: C22H28N6O5S
  • H donors: 5 H acceptors: 7 LogP: -1.74 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(CCSC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCCc1ccccc1)N
  • InChi: 1S/C22H28N6O5S/c23-14(22(31)32)7-9-34-10-15-17(29)18(30)21(33-15)28-12-27-16-19(25-11-26-20(16)28)24-8-6-13-4-2-1-3-5-13/h1-5,11-12,14-15,17-18,21,29-30H,6-10,23H2,(H,31,32)(H,24,25,26)/t14?,15-,17-,18-,21-/m1/s1
  • InChiKey: VONHOFVDOPIQRY-BWZSZYTASA-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 DNA (cytosine-5-)-methyltransferase 3 beta Starlite/ChEMBL References

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
Schistosoma mansoni aldehyde dehydrogenase 0.0059 1 1
Echinococcus granulosus DNA methyltransferase 2, putative 0.0048 0.7364 0.7364
Trypanosoma cruzi transcription elongation factor-like protein, putative 0.0015 0 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0059 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.1539 1
Onchocerca volvulus 0.0015 0 0.5
Trypanosoma cruzi MIZ/SP-RING zinc finger, putative 0.0015 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 1 0.5
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0048 0.7364 0.7364
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0015 0 0.5
Trypanosoma cruzi transcription elongation factor s-II, putative 0.0015 0 0.5
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0048 0.7364 0.5
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0048 0.7364 1
Trypanosoma cruzi hypothetical protein, conserved 0.0015 0 0.5
Leishmania major modification methylase-like protein 0.0048 0.7364 0.7364
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 1 0.5
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0048 0.7364 0.5
Onchocerca volvulus 0.0015 0 0.5
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0048 0.7364 0.7364
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0048 0.7364 0.7364
Toxoplasma gondii DNA methyltransferase 2, putative 0.0048 0.7364 0.7364
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0048 0.7364 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 1 1
Brugia malayi Cytochrome P450 family protein 0.0022 0.1539 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 1 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 uM Inhibition of human recombinant DNMT3b2 expressed in baculovirus infected high five insect cells ChEMBL. 19362833
IC50 (binding) = 27 uM Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells ChEMBL. 19362833

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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