Detailed information for compound 1478537

Basic information

Technical information
  • TDR Targets ID: 1478537
  • Name: SMR000439564
  • MW: 352.384 | Formula: C20H20N2O4
  • H donors: 0 H acceptors: 2 LogP: 1.91 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOc1ccc(cc1)C1=NO[C@H]2[C@@H]1[C@H]1C[C@@H]2[C@H]2[C@@H]1C(=O)N(C2=O)C
  • InChi: 1S/C20H20N2O4/c1-3-8-25-11-6-4-10(5-7-11)17-16-12-9-13(18(16)26-21-17)15-14(12)19(23)22(2)20(15)24/h3-7,12-16,18H,1,8-9H2,2H3/t12-,13+,14+,15-,16+,18+/m0/s1
  • InChiKey: UKCDEGNATLJVJO-PTENTFFRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC05443568
  • MLS000763107

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0043 0.0011 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0011 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0088 0.1849
Brugia malayi MH2 domain containing protein 0.0144 0.0477 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0088 0.1849
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0477 1
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.2199 1 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.2199 1 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0011 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.2199 1 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.2199 1 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0011 0.5
Brugia malayi hypothetical protein 0.0043 0.0011 0.0223
Entamoeba histolytica hypothetical protein 0.0043 0.0011 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.2199 1 0.5
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.2199 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0088 0.1849
Schistosoma mansoni hypothetical protein 0.0043 0.0011 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0477 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0088 0.1849
Entamoeba histolytica hypothetical protein 0.0043 0.0011 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.2199 1 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.2199 1 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0011 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 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

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

No literature references available for this target.

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