Detailed information for compound 1329863

Basic information

Technical information
  • TDR Targets ID: 1329863
  • Name: N-(2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,4-d imethylphenyl)-2,6-dioxo-3H-pyrimidine-5-carb oxamide
  • MW: 393.393 | Formula: C21H19N3O5
  • H donors: 2 H acceptors: 3 LogP: 2.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c[nH]c(=O)n(c1=O)c1ccc(c(c1)C)C)Nc1ccc2c(c1)OCCO2
  • InChi: 1S/C21H19N3O5/c1-12-3-5-15(9-13(12)2)24-20(26)16(11-22-21(24)27)19(25)23-14-4-6-17-18(10-14)29-8-7-28-17/h3-6,9-11H,7-8H2,1-2H3,(H,22,27)(H,23,25)
  • InChiKey: AYDRQXWCJIQSOB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,4-dimethylphenyl)-2,6-diketo-3H-pyrimidine-5-carboxamide
  • MLS000094454
  • SMR000016951
  • MLS000102810

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No 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
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0217 0.3299 0.5
Loa Loa (eye worm) hypothetical protein 0.0191 0.2573 0.2573
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0217 0.3299 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0191 0.2573 0.2573
Echinococcus granulosus Protein patched homolog 1 0.0191 0.2573 0.2573
Echinococcus multilocularis geminin 0.0192 0.2603 0.2603
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0463 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0191 0.2573 0.2573
Echinococcus granulosus sterol regulatory element binding protein 0.0191 0.2573 0.2573
Echinococcus multilocularis protein dispatched 1 0.0191 0.2573 0.2573
Schistosoma mansoni hypothetical protein 0.0192 0.2603 0.2603
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0191 0.2573 0.2573
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0097 0.0017 0.0017
Schistosoma mansoni patched 1 0.0191 0.2573 0.2573
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0463 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.0017 0.0017
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0463 1 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0191 0.2573 0.2573
Echinococcus multilocularis protein patched 0.0191 0.2573 0.2573
Loa Loa (eye worm) hypothetical protein 0.0463 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0097 0.0017 0.0017
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0463 1 1
Brugia malayi CHE-14 protein 0.0191 0.2573 0.2573
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0463 1 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0463 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0463 1 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0217 0.3299 1
Schistosoma mansoni hypothetical protein 0.0192 0.2603 0.2603
Echinococcus multilocularis sterol regulatory element binding protein 0.0191 0.2573 0.2573
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0217 0.3299 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0097 0.0017 0.0017
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0463 1 0.5
Echinococcus granulosus geminin 0.0192 0.2603 0.2603

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 um PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.

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