Detailed information for compound 1368002

Basic information

Technical information
  • TDR Targets ID: 1368002
  • Name: [4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-y l]-pyridin-3-ylmethanone
  • MW: 391.441 | Formula: C18H21N3O5S
  • H donors: 0 H acceptors: 4 LogP: 0.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)S(=O)(=O)N1CCN(CC1)C(=O)c1cccnc1
  • InChi: 1S/C18H21N3O5S/c1-25-16-6-5-15(12-17(16)26-2)27(23,24)21-10-8-20(9-11-21)18(22)14-4-3-7-19-13-14/h3-7,12-13H,8-11H2,1-2H3
  • InChiKey: BPLGSARLWKFLRE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-(3-pyridyl)methanone
  • [4-(3,4-dimethoxyphenyl)sulfonyl-1-piperazinyl]-(3-pyridyl)methanone
  • [4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-pyridin-3-yl-methanone
  • IVK/4005856
  • ZINC04750365
  • 1-[(3,4-dimethoxyphenyl)sulfonyl]-4-(3-pyridinylcarbonyl)piperazine
  • MLS001008098
  • SMR000498253

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 GSG2 0.0344 0.9918 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.0344 0.9918 1
Loa Loa (eye worm) haspin protein kinase 0.0344 0.9918 0.9918
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0344 0.9918 1
Trichomonas vaginalis CMGC family protein kinase 0.0268 0.7243 1
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0344 0.9918 1
Trichomonas vaginalis CMGC family protein kinase 0.0268 0.7243 1
Echinococcus granulosus dual specificity 0.0268 0.7243 0.7302
Echinococcus multilocularis dual specificity 0.0268 0.7243 0.7302
Brugia malayi hypothetical protein 0.0344 0.9918 1
Plasmodium falciparum MO15-related protein kinase 0.0062 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0268 0.7243 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0268 0.7243 0.7302
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7582 0.5
Schistosoma mansoni hypothetical protein 0.0344 0.9918 1
Entamoeba histolytica protein kinase domain containing protein 0.0268 0.7243 1
Trichomonas vaginalis CMGC family protein kinase 0.0268 0.7243 1
Schistosoma mansoni serine/threonine protein kinase 0.0268 0.7243 0.7302
Giardia lamblia Kinase, CMGC DYRK 0.0268 0.7243 1
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0062 0 0.5
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0268 0.7243 0.5
Echinococcus granulosus serine:threonine protein kinase haspin 0.0344 0.9918 1
Echinococcus multilocularis dual specificity 0.0268 0.7243 0.7302
Echinococcus granulosus dual specificity 0.0268 0.7243 0.7302
Loa Loa (eye worm) haspin protein kinase 0.0344 0.9918 0.9918
Echinococcus granulosus dual specificity 0.0268 0.7243 0.7302
Echinococcus multilocularis dual specificity 0.0268 0.7243 0.7302
Echinococcus granulosus serine:threonine protein kinase haspin 0.0344 0.9918 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0268 0.7243 1
Trichomonas vaginalis CMGC family protein kinase 0.0268 0.7243 1
Entamoeba histolytica protein kinase, putative 0.0268 0.7243 1
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0268 0.7243 1
Trichomonas vaginalis CMGC family protein kinase 0.0268 0.7243 1
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0268 0.7243 0.7243
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0268 0.7243 1
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0062 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 3.2944 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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