Detailed information for compound 1380707

Basic information

Technical information
  • TDR Targets ID: 1380707
  • Name: 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]- 2-methyl-6-(thiophen-2-ylmethyl)-1,6-naphthyr idin-5-one
  • MW: 474.575 | Formula: C26H26N4O3S
  • H donors: 0 H acceptors: 3 LogP: 3.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)N1CCN(CC1)C(=O)c1cc2c(nc1C)ccn(c2=O)Cc1cccs1
  • InChi: 1S/C26H26N4O3S/c1-18-22(16-23-24(27-18)8-9-30(26(23)32)17-21-7-4-14-34-21)25(31)29-12-10-28(11-13-29)19-5-3-6-20(15-19)33-2/h3-9,14-16H,10-13,17H2,1-2H3
  • InChiKey: ODVPIILRSQVZSA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-6-(2-thienylmethyl)-1,6-naphthyridin-5-one
  • 3-[[4-(3-methoxyphenyl)-1-piperazinyl]-oxomethyl]-2-methyl-6-(2-thienylmethyl)-1,6-naphthyridin-5-one
  • 3-[4-(3-methoxyphenyl)piperazin-1-yl]carbonyl-2-methyl-6-(thiophen-2-ylmethyl)-1,6-naphthyridin-5-one
  • G267-0307
  • NCGC00130097-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein 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
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
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1155 0.4289
Loa Loa (eye worm) hypothetical protein 0.0015 0.0094 0.0359
Entamoeba histolytica hypothetical protein 0.0043 0.1154 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.1155 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1155 0.5
Onchocerca volvulus 0.0066 0.201 1
Schistosoma mansoni jun-related protein 0.0068 0.2098 1
Entamoeba histolytica hypothetical protein 0.0043 0.1154 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1155 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1155 0.4433
Loa Loa (eye worm) hypothetical protein 0.0043 0.1155 0.4433
Entamoeba histolytica hypothetical protein 0.0043 0.1154 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1155 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.1154 0.5501
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0084 0.2693 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1154 0.4079
Loa Loa (eye worm) hypothetical protein 0.0043 0.1155 0.4433
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1155 0.5507
Entamoeba histolytica hypothetical protein 0.0043 0.1154 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1155 0.4433
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1154 0.5501
Schistosoma mansoni hypothetical protein 0.0068 0.2098 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1155 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.1155 0.4289
Leishmania major hypothetical protein, conserved 0.0043 0.1155 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.1155 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1155 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1155 0.4083
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1155 0.4433
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1155 0.4289
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1155 0.5
Brugia malayi beta-lactamase 0.0043 0.1155 0.4289
Brugia malayi hypothetical protein 0.0043 0.1154 0.4285
Mycobacterium ulcerans hypothetical protein 0.0043 0.1155 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.1155 0.4433
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1155 0.5507
Loa Loa (eye worm) hypothetical protein 0.0015 0.0094 0.0359
Echinococcus granulosus roundabout 2 0.0015 0.0094 0.0348
Loa Loa (eye worm) hypothetical protein 0.0043 0.1155 0.4433
Mycobacterium ulcerans lipase LipD 0.0043 0.1155 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1155 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1155 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.1155 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1154 0.4285
Echinococcus granulosus jun protein 0.0084 0.2693 1
Brugia malayi bZIP transcription factor family protein 0.0084 0.2693 1
Brugia malayi hypothetical protein 0.0066 0.201 0.7465
Toxoplasma gondii ABC1 family protein 0.0043 0.1155 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1155 0.4433
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0084 0.2693 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1155 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1155 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.1155 0.4289
Loa Loa (eye worm) hypothetical protein 0.0082 0.2606 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1155 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1155 0.5
Echinococcus multilocularis jun protein 0.0084 0.2693 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 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) 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) = 31.6228 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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