Detailed information for compound 1369691

Basic information

Technical information
  • TDR Targets ID: 1369691
  • Name: N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidi n-1-ylphenyl]pyrazine-2-carboxamide
  • MW: 453.514 | Formula: C22H23N5O4S
  • H donors: 2 H acceptors: 5 LogP: 2.06 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NS(=O)(=O)c1cc(ccc1N1CCCC1)NC(=O)c1nccnc1
  • InChi: 1S/C22H23N5O4S/c1-31-18-7-4-16(5-8-18)26-32(29,30)21-14-17(6-9-20(21)27-12-2-3-13-27)25-22(28)19-15-23-10-11-24-19/h4-11,14-15,26H,2-3,12-13H2,1H3,(H,25,28)
  • InChiKey: VKOOLMPIRACZLV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-yl-phenyl]pyrazine-2-carboxamide
  • N-[3-[(4-methoxyphenyl)sulfamoyl]-4-1-pyrrolidinylphenyl]-2-pyrazinecarboxamide
  • N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-yl-phenyl]pyrazinamide
  • T5236129
  • MLS000393028
  • SMR000248149

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
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
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
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
Trichomonas vaginalis CMGC family protein kinase 0.0374 0.3846 1
Entamoeba histolytica protein kinase domain containing protein 0.0374 0.3846 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0374 0.3846 1
Schistosoma mansoni hypothetical protein 0.048 0.5267 0.5267
Trichomonas vaginalis CMGC family protein kinase 0.0374 0.3846 1
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0374 0.3846 1
Echinococcus granulosus dual specificity 0.0374 0.3846 0.3846
Brugia malayi hypothetical protein 0.048 0.5267 1
Entamoeba histolytica protein kinase, putative 0.0374 0.3846 1
Trichomonas vaginalis CMGC family protein kinase 0.0374 0.3846 1
Echinococcus granulosus dual specificity 0.0374 0.3846 0.3846
Loa Loa (eye worm) haspin protein kinase 0.048 0.5267 0.9918
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0374 0.3846 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0374 0.3846 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.048 0.5267 0.5267
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2565 0.5
Loa Loa (eye worm) haspin protein kinase 0.048 0.5267 0.9918
Giardia lamblia Kinase, CMGC DYRK 0.0374 0.3846 1
Echinococcus multilocularis dual specificity 0.0374 0.3846 0.3846
Plasmodium vivax serine/threonine protein kinase KIN, putative 0.0086 0 0.5
Echinococcus granulosus dual specificity 0.0374 0.3846 0.3846
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0086 0 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Loa Loa (eye worm) haspin protein kinase 0.0483 0.5311 1
Plasmodium falciparum MO15-related protein kinase 0.0086 0 0.5
Echinococcus multilocularis dual specificity 0.0374 0.3846 0.3846
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0374 0.3846 1
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0374 0.3846 0.7243
Trichomonas vaginalis CMGC family protein kinase 0.0374 0.3846 1
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0374 0.3846 0.7302
Echinococcus multilocularis serine:threonine protein kinase haspin 0.048 0.5267 0.5267
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus granulosus serine:threonine protein kinase haspin 0.048 0.5267 0.5267
Echinococcus granulosus serine:threonine protein kinase haspin 0.048 0.5267 0.5267
Brugia malayi GSG2 0.048 0.5267 1
Echinococcus multilocularis dual specificity 0.0374 0.3846 0.3846
Echinococcus multilocularis serine:threonine protein kinase haspin 0.048 0.5267 0.5267
Trichomonas vaginalis CMGC family protein kinase 0.0374 0.3846 1
Schistosoma mansoni serine/threonine protein kinase 0.0374 0.3846 0.3846

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (functional) > 26 uM PUBCHEM_BIOASSAY: Sustained Induction of HSF-1 Measured in Cell-Based System Using Plate Reader - 2038-07_Activator_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No 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 (binding) = 7.9433 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) 28.1838 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) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 31.6228 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) 35.4813 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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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