Detailed information for compound 1374323

Basic information

Technical information
  • TDR Targets ID: 1374323
  • Name: 4-[(2,4-dimethoxyphenyl)amino]-2-(3-methoxypr opylamino)-4-oxobutanoic acid
  • MW: 340.372 | Formula: C16H24N2O6
  • H donors: 3 H acceptors: 3 LogP: -1.34 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCNC(C(=O)O)CC(=O)Nc1ccc(cc1OC)OC
  • InChi: 1S/C16H24N2O6/c1-22-8-4-7-17-13(16(20)21)10-15(19)18-12-6-5-11(23-2)9-14(12)24-3/h5-6,9,13,17H,4,7-8,10H2,1-3H3,(H,18,19)(H,20,21)
  • InChiKey: KYSVTBOALDOMFT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(2,4-dimethoxyphenyl)amino]-2-(3-methoxypropylamino)-4-oxo-butanoic acid
  • 4-[(2,4-dimethoxyphenyl)amino]-4-keto-2-(3-methoxypropylamino)butyric acid
  • MLS000050128
  • N~4~-(2,4-dimethoxyphenyl)-N~2~-(3-methoxypropyl)asparagine
  • SMR000077213
  • 4-[(2,4-dimethoxyphenyl)amino]-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
  • 4-[(2,4-dimethoxyphenyl)amino]-2-(3-methoxypropylammonio)-4-oxo-butanoate
  • 4-[(2,4-dimethoxyphenyl)amino]-2-(3-methoxypropylammonio)-4-oxobutanoate
  • 4-[(2,4-dimethoxyphenyl)amino]-4-keto-2-(3-methoxypropylammonio)butyrate
  • 4-[(2,4-dimethoxyphenyl)amino]-2-(3-methoxypropylazaniumyl)-4-oxo-butanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
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
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0198 0.0198
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0198 0.023
Toxoplasma gondii kinesin motor domain-containing protein 0.0053 0.0482 1
Giardia lamblia Kinesin-5 0.0053 0.0482 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1001 1
Onchocerca volvulus Alhambra homolog 0.0035 0 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.2138 0.2138
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0368 0.0368
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0198 0.023
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0198 0.0198
Brugia malayi jmjC domain containing protein 0.0043 0.0198 0.0925
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.2138 0.2138
Echinococcus multilocularis kinesin family 1 0.041 1 1
Schistosoma mansoni kinesin eg-5 0.0053 0.0482 0.0561
Brugia malayi jmjC domain containing protein 0.0115 0.2138 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.1505 0.1755
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0198 0.1976
Schistosoma mansoni hypothetical protein 0.0357 0.8579 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0671 0.6709
Plasmodium falciparum kinesin-5 0.0053 0.0482 1
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0368 0.0368
Brugia malayi Kinesin motor domain containing protein 0.0053 0.0482 0.2252
Entamoeba histolytica kinesin, putative 0.0053 0.0482 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.0053 0.0482 0.4813
Plasmodium vivax kinesin-5 0.0053 0.0482 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.0418 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 4.609 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.