Detailed information for compound 1678426

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 174.198 | Formula: C7H14N2O3
  • H donors: 1 H acceptors: 3 LogP: -2.89 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(C(=O)CCC(=O)O)N(C)C
  • InChi: 1S/C7H14N2O3/c1-8(2)9(3)6(10)4-5-7(11)12/h4-5H2,1-3H3,(H,11,12)
  • InChiKey: AEZXJPDCQOVSHX-UHFFFAOYSA-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 PHD finger protein 8 Starlite/ChEMBL References
Homo sapiens lysine (K)-specific demethylase 2A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to S. cerevisiae YER051W Get druggable targets OG5_129555 All targets in OG5_129555
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129555 All targets in OG5_129555
Candida albicans similar to S. cerevisiae YER051W Get druggable targets OG5_129555 All targets in OG5_129555
Brugia malayi jmjC domain containing protein Get druggable targets OG5_129555 All targets in OG5_129555
Brugia malayi jmjC domain containing protein Get druggable targets OG5_129555 All targets in OG5_129555

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
Brugia malayi jmjC domain containing protein 0.0074 0.4122 1
Echinococcus multilocularis cpg binding protein 0.0065 0.1432 0.5
Brugia malayi jmjC domain containing protein 0.0074 0.4122 1
Schistosoma mansoni cpg binding protein 0.0065 0.1432 1
Onchocerca volvulus 0.0061 0 0.5
Echinococcus granulosus cpg binding protein 0.0065 0.1432 0.5
Schistosoma mansoni cpg binding protein 0.0065 0.1432 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.7 uM Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay ChEMBL. 22724510
IC50 (binding) = 11.5 uM Inhibition of human PHF8 expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay ChEMBL. 22724510
IC50 (binding) > 100 uM Inhibition of human BBOX1 by fluorescence based assay ChEMBL. 22724510
IC50 (binding) > 100 uM Inhibition of human PHD2 expressed in Escherichia coli by fluorescence based assay ChEMBL. 22724510
IC50 (binding) > 100 uM Inhibition of human FIH expressed in Escherichia coli by MALDI assay ChEMBL. 22724510
IC50 (binding) > 100 uM Inhibition of human KDM6B catalytic domain expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay ChEMBL. 22724510
IC50 (binding) > 100 uM Inhibition of human KDM5C catalytic domain expressed in Sf9 cells using methyl lysine peptide substrate by AlphaScreen assay ChEMBL. 22724510
IC50 (binding) > 100 uM Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay ChEMBL. 22724510

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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