Detailed information for compound 1405409

Basic information

Technical information
  • TDR Targets ID: 1405409
  • Name: N-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl )sulfonylpiperazine-1-carboxamide
  • MW: 403.495 | Formula: C20H25N3O4S
  • H donors: 1 H acceptors: 3 LogP: 2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C20H25N3O4S/c1-16-7-9-18(10-8-16)28(25,26)23-13-11-22(12-14-23)20(24)21-15-17-5-3-4-6-19(17)27-2/h3-10H,11-15H2,1-2H3,(H,21,24)
  • InChiKey: NOSZSQMFIGQTPU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-piperazine-1-carboxamide
  • N-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1-piperazinecarboxamide
  • N-(2-methoxybenzyl)-4-(4-methylphenyl)sulfonyl-piperazine-1-carboxamide
  • ZINC08075112
  • T5540328

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 hexokinase type II 0.0059 0.2717 0.2717
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0098 0.4951 0.4951
Brugia malayi Hexokinase family protein 0.0058 0.2626 0.2626
Loa Loa (eye worm) hypothetical protein 0.0127 0.6605 0.6605
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.2022 0.2022
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.1632 0.5
Echinococcus multilocularis jun protein 0.0098 0.4951 0.4951
Onchocerca volvulus Hexokinase homolog 0.0117 0.6021 0.6021
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.2022 0.2022
Loa Loa (eye worm) hypothetical protein 0.0059 0.2717 0.2717
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0039 0.0039
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0043 0.1795 0.1795
Loa Loa (eye worm) hypothetical protein 0.0096 0.4797 0.4797
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0039 0.0039
Brugia malayi hypothetical protein 0.0077 0.3743 0.3743
Loa Loa (eye worm) hexokinase 0.0117 0.6021 0.6021
Onchocerca volvulus 0.0117 0.6021 0.6021
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0013 0.0039 0.0039
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0043 0.1795 0.1795
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0043 0.1795 0.1795
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0039 0.0039
Loa Loa (eye worm) hexokinase 0.0058 0.2626 0.2626
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.1734 0.1734
Schistosoma mansoni hypothetical protein 0.008 0.3897 0.3897
Loa Loa (eye worm) hypothetical protein 0.0037 0.1468 0.1468
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0098 0.4951 0.4951
Schistosoma mansoni hypothetical protein 0.0042 0.1734 0.1734
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0039 0.0039
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0039 0.0039
Brugia malayi Hexokinase family protein 0.0117 0.6021 0.6021
Onchocerca volvulus 0.0077 0.3743 0.3743
Loa Loa (eye worm) hypothetical protein 0.0059 0.2717 0.2717
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.1734 0.1734
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.1795 0.1795
Schistosoma mansoni jun-related protein 0.008 0.3897 0.3897
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.1734 0.1734
Echinococcus granulosus jun protein 0.0098 0.4951 0.4951
Brugia malayi hypothetical protein 0.0042 0.1734 0.1734
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0039 0.0039
Brugia malayi bZIP transcription factor family protein 0.0098 0.4951 0.4951
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.1632 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6169 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) 20.5962 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.

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