Detailed information for compound 1448269

Basic information

Technical information
  • TDR Targets ID: 1448269
  • Name: [4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-naph thalen-1-ylmethanone
  • MW: 404.458 | Formula: C24H24N2O4
  • H donors: 0 H acceptors: 2 LogP: 3.5 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1OC)C(=O)N1CCN(CC1)C(=O)c1cccc2c1cccc2
  • InChi: 1S/C24H24N2O4/c1-29-21-12-6-11-20(22(21)30-2)24(28)26-15-13-25(14-16-26)23(27)19-10-5-8-17-7-3-4-9-18(17)19/h3-12H,13-16H2,1-2H3
  • InChiKey: XXLXXHJBDMFJDV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-(1-naphthyl)methanone
  • [4-[(2,3-dimethoxyphenyl)-oxomethyl]-1-piperazinyl]-(1-naphthyl)methanone
  • [4-(2,3-dimethoxyphenyl)carbonylpiperazin-1-yl]-naphthalen-1-yl-methanone
  • ST5015389
  • SMR000105340
  • (2,3-Dimethoxy-phenyl)-[4-(naphthalene-1-carbonyl)-piperazin-1-yl]-methanone
  • BAS 03050099
  • Oprea1_231187
  • Oprea1_411060
  • ZINC00893189
  • MLS000109397

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) tubulin alpha chain 0.1002 0.5433 0.5433
Echinococcus multilocularis tubulin alpha chain 0.1002 0.5433 0.4949
Echinococcus granulosus Tubulin beta 2C chain 0.1671 1 1
Leishmania major beta tubulin 0.1671 1 1
Schistosoma mansoni alpha tubulin 0.1002 0.5433 0.4949
Loa Loa (eye worm) alpha-tubulin 0.1002 0.5433 0.5433
Plasmodium falciparum alpha tubulin 2 0.1002 0.5433 0.4949
Trypanosoma brucei alpha tubulin 0.1002 0.5433 0.4949
Echinococcus granulosus Tubulin beta 2C chain 0.1671 1 1
Loa Loa (eye worm) alpha-tubulin 0.1002 0.5433 0.5433
Echinococcus multilocularis tubulin alpha chain 0.1002 0.5433 0.4949
Leishmania major beta tubulin 0.1671 1 1
Loa Loa (eye worm) hypothetical protein 0.1002 0.5433 0.5433
Plasmodium falciparum tubulin epsilon chain, putative 0.0796 0.4032 0.34
Echinococcus granulosus beta tubulin 0.1671 1 1
Plasmodium falciparum tubulin beta chain 0.1671 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0796 0.4032 0.34
Echinococcus multilocularis Tubulin alpha 1 chain 0.1002 0.5433 0.4949
Leishmania major beta tubulin 0.1671 1 1
Echinococcus multilocularis tubulin alpha chain 0.1002 0.5433 0.4949
Leishmania major beta tubulin 0.1671 1 1
Echinococcus multilocularis hypothetical protein 0.1002 0.5433 0.4949
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0451 0.1673 0.0791
Echinococcus granulosus tubulin alpha chain 0.1002 0.5433 0.4949
Leishmania major beta tubulin 0.1671 1 1
Echinococcus multilocularis beta tubulin 0.1671 1 1
Echinococcus multilocularis tubulin subunit TubB 0.1002 0.5433 0.4949
Trichomonas vaginalis tubulin beta chain, putative 0.1002 0.5433 0.4949
Echinococcus multilocularis tubulin epsilon chain 0.0796 0.4032 0.34
Loa Loa (eye worm) hypothetical protein 0.0656 0.3074 0.3074
Toxoplasma gondii beta-1 tubulin, putative 0.1671 1 1
Echinococcus granulosus tubulin gamma 1 chain 0.0796 0.4032 0.34
Toxoplasma gondii alpha tubulin TUBA1 0.1002 0.5433 0.4949
Plasmodium vivax tubulin alpha chain, putative 0.1002 0.5433 0.4949
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0656 0.3074 0.234
Schistosoma mansoni tubulin subunit beta 0.1671 1 1
Leishmania major beta tubulin 0.1671 1 1
Trypanosoma brucei epsilon tubulin 0.0796 0.4032 0.34
Leishmania major beta tubulin 0.1671 1 1
Schistosoma mansoni tubulin subunit beta 0.1671 1 1
Echinococcus granulosus tubulin alpha 0.0796 0.4032 0.34
Echinococcus multilocularis Tubulin beta 2C chain 0.1671 1 1
Trypanosoma brucei alpha tubulin 0.1002 0.5433 0.4949
Brugia malayi alpha-tubulin 0.1002 0.5433 0.4949
Echinococcus granulosus peroxisome assembly protein 26 0.1002 0.5433 0.4949
Leishmania major epsilon tubulin, putative 0.0796 0.4032 0.34
Schistosoma mansoni tubulin subunit beta 0.1671 1 1
Toxoplasma gondii alpha-tubulin I, putative 0.1002 0.5433 0.4949
Trichomonas vaginalis tubulin gamma chain, putative 0.1671 1 1
Loa Loa (eye worm) tubulin alpha-3 chain 0.0551 0.2359 0.2359
Schistosoma mansoni alpha tubulin 0.1002 0.5433 0.4949
Loa Loa (eye worm) tubulin beta-4 chain 0.1671 1 1
Loa Loa (eye worm) tubulin beta chain 0.1671 1 1
Leishmania major beta tubulin 0.1671 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.0451 0.1673 0.0791
Plasmodium vivax tubulin epsilon chain, putative 0.0796 0.4032 0.34
Trichomonas vaginalis tubulin epsilon chain, putative 0.1671 1 1
Loa Loa (eye worm) BEN-1 protein 0.1671 1 1
Loa Loa (eye worm) BEN-1 protein 0.1671 1 1
Echinococcus granulosus tubulin alpha chain 0.1002 0.5433 0.4949
Echinococcus granulosus tubulin epsilon chain 0.0796 0.4032 0.34
Echinococcus granulosus tubulin subunit TubB 0.1002 0.5433 0.4949
Echinococcus granulosus Tubulin alpha 1 chain 0.1002 0.5433 0.4949
Trypanosoma brucei epsilon tubulin 0.0796 0.4032 0.34
Echinococcus multilocularis tubulin, beta 4A class IVa 0.1671 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.1002 0.5433 0.4949
Loa Loa (eye worm) tubulin alpha 2 0.0656 0.3074 0.3074
Leishmania major alpha tubulin 0.1002 0.5433 0.4949
Echinococcus multilocularis Tubulin beta 2C chain 0.1671 1 1
Schistosoma mansoni tubulin subunit epsilon 0.0796 0.4032 0.34
Plasmodium vivax tubulin beta chain, putative 0.1671 1 1
Schistosoma mansoni tubulin subunit alpha 0.1002 0.5433 0.4949
Echinococcus granulosus Tubulin beta 2C chain 0.1671 1 1
Trypanosoma cruzi tubulin gamma chain 0.0796 0.4032 0.34
Trypanosoma brucei alpha tubulin 0.1002 0.5433 0.4949
Leishmania major beta tubulin 0.1671 1 1
Echinococcus granulosus beta tubulin 0.1671 1 1
Trypanosoma brucei beta tubulin 0.1671 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.1671 1 1
Schistosoma mansoni tubulin subunit beta 0.1671 1 1
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.1002 0.5433 0.4949
Brugia malayi tubulin alpha chain - mouse 0.1002 0.5433 0.4949
Echinococcus granulosus tubulin subunit beta 0.1671 1 1
Leishmania major beta tubulin 0.1671 1 1
Leishmania major alpha tubulin 0.1002 0.5433 0.4949
Giardia lamblia Beta tubulin 0.1671 1 1
Mycobacterium leprae cell division protein FtsZ 0.0346 0.0958 0.5
Echinococcus granulosus alpha tubulin 0.1002 0.5433 0.4949
Schistosoma mansoni tubulin subunit alpha 0.1002 0.5433 0.4949
Echinococcus granulosus Tubulin alpha 1 chain 0.1002 0.5433 0.4949
Entamoeba histolytica tubulin alpha chain, putative 0.1002 0.5433 0.2348
Echinococcus granulosus tubulin alpha chain 0.1002 0.5433 0.4949
Echinococcus multilocularis Tubulin alpha 1 chain 0.1002 0.5433 0.4949
Leishmania major beta tubulin 0.1671 1 1
Brugia malayi Tubulin alpha-2 chain 0.1002 0.5433 0.4949
Leishmania major alpha tubulin 0.1002 0.5433 0.4949
Plasmodium falciparum tubulin gamma chain 0.0796 0.4032 0.34
Schistosoma mansoni tubulin subunit beta 0.1671 1 1
Echinococcus multilocularis tubulin alpha 1C chain 0.1002 0.5433 0.4949
Trypanosoma cruzi epsilon tubulin, putative 0.0796 0.4032 0.34
Leishmania major beta tubulin 0.1671 1 1
Treponema pallidum cell division protein FtsZ 0.0346 0.0958 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.1002 0.5433 0.4949
Giardia lamblia Beta tubulin 0.1671 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0796 0.4032 0.34
Echinococcus multilocularis tubulin alpha chain 0.1002 0.5433 0.4949
Trypanosoma brucei tubulin gamma chain 0.0796 0.4032 0.34
Mycobacterium ulcerans cell division protein FtsZ 0.0346 0.0958 0.5
Leishmania major beta tubulin 0.1671 1 1
Trypanosoma brucei beta tubulin 0.1671 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.1002 0.5433 0.4949
Trypanosoma brucei alpha tubulin 0.1002 0.5433 0.4949
Leishmania major beta tubulin 0.1671 1 1
Leishmania major alpha tubulin 0.1002 0.5433 0.4949
Plasmodium vivax tubulin alpha chain, putative 0.1002 0.5433 0.4949
Plasmodium vivax tubulin gamma chain, putative 0.0796 0.4032 0.34
Echinococcus granulosus Tubulin beta 2C chain 0.1671 1 1
Trypanosoma brucei beta tubulin 0.1671 1 1
Schistosoma mansoni alpha tubulin 0.1002 0.5433 0.4949
Echinococcus granulosus tubulin alpha 1C chain 0.1002 0.5433 0.4949
Giardia lamblia Gamma tubulin 0.0796 0.4032 0.34
Trichomonas vaginalis tubulin epsilon chain, putative 0.1002 0.5433 0.4949
Echinococcus multilocularis tubulin alpha 3 chain 0.1002 0.5433 0.4949
Echinococcus granulosus Tubulin beta 2C chain 0.1671 1 1
Trichomonas vaginalis tubulin gamma chain, putative 0.0796 0.4032 0.34
Trichomonas vaginalis tubulin alpha chain, putative 0.0451 0.1673 0.0791
Trypanosoma brucei beta tubulin 0.1671 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.1002 0.5433 0.4949
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.0796 0.4032 0.34
Echinococcus multilocularis tubulin gamma 1 chain 0.0796 0.4032 0.34
Loa Loa (eye worm) beta-tubulin 0.1671 1 1
Brugia malayi Tubulin alpha-2 chain 0.1002 0.5433 0.4949
Echinococcus multilocularis tubulin alpha chain 0.1002 0.5433 0.4949
Brugia malayi Tubulin beta chain 0.0451 0.1673 0.0791
Echinococcus granulosus tubulin alpha chain 0.1002 0.5433 0.4949
Leishmania major alpha tubulin 0.1002 0.5433 0.4949
Brugia malayi tubulin alpha-2 chain 0.1002 0.5433 0.4949
Loa Loa (eye worm) tubulin alpha-2 chain 0.1002 0.5433 0.5433
Entamoeba histolytica tubulin family protein 0.1671 1 1
Entamoeba histolytica tubulin alpha-1 chain 0.1002 0.5433 0.2348
Trypanosoma cruzi alpha tubulin, putative 0.1002 0.5433 0.4949
Leishmania major beta tubulin 0.1671 1 1
Leishmania major beta tubulin 0.1671 1 1
Leishmania major beta tubulin 0.1671 1 1
Loa Loa (eye worm) tubulin alpha 2 0.0656 0.3074 0.3074
Echinococcus multilocularis Tubulin alpha 1 chain 0.1002 0.5433 0.4949
Echinococcus multilocularis tubulin alpha 0.0796 0.4032 0.34
Echinococcus multilocularis tubulin subunit beta 0.1671 1 1
Trichomonas vaginalis tubulin beta chain, putative 0.1671 1 1
Loa Loa (eye worm) alpha-tubulin isotype 2 0.0656 0.3074 0.3074
Mycobacterium tuberculosis Cell division protein FtsZ 0.0346 0.0958 1
Trypanosoma cruzi beta tubulin, putative 0.1671 1 1
Echinococcus multilocularis beta tubulin 0.1671 1 1
Trypanosoma cruzi epsilon tubulin, putative 0.0796 0.4032 0.34
Brugia malayi Tubulin alpha chain 0.1002 0.5433 0.4949
Loa Loa (eye worm) tubulin beta chain 0.0346 0.0958 0.0958
Trypanosoma brucei alpha tubulin, putative 0.0451 0.1673 0.0791
Trichomonas vaginalis tubulin, putative 0.0451 0.1673 0.0791
Trichomonas vaginalis tubulin, putative 0.1671 1 1
Leishmania major alpha tubulin 0.1002 0.5433 0.4949
Trichomonas vaginalis tubulin, putative 0.0451 0.1673 0.0791
Echinococcus multilocularis tubulin beta 1 chain 0.1671 1 1
Echinococcus multilocularis peroxisome assembly protein 26 0.1002 0.5433 0.4949
Schistosoma mansoni tubulin subunit gamma 0.0796 0.4032 0.34
Echinococcus granulosus tubulin beta 4A class IVa 0.1671 1 1
Echinococcus multilocularis Tubulin beta 2C chain 0.1671 1 1
Echinococcus granulosus tubulin beta 1 chain 0.1671 1 1
Trichomonas vaginalis tubulin alpha chain, putative 0.1671 1 1
Leishmania major alpha tubulin 0.1002 0.5433 0.4949
Loa Loa (eye worm) hypothetical protein 0.0551 0.2359 0.2359
Giardia lamblia Alpha-tubulin 0.1002 0.5433 0.4949
Entamoeba histolytica tubulin family protein 0.1671 1 1
Trypanosoma brucei epsilon tubulin 0.0796 0.4032 0.34
Echinococcus granulosus tubulin alpha 1C chain 0.1002 0.5433 0.4949
Echinococcus granulosus tubulin alpha 3 chain 0.1002 0.5433 0.4949
Echinococcus granulosus Tubulin alpha 1 chain 0.1002 0.5433 0.4949
Trichomonas vaginalis tubulin beta chain, putative 0.1002 0.5433 0.4949
Toxoplasma gondii beta-tubulin, putative 0.1671 1 1
Schistosoma mansoni tubulin subunit alpha 0.1002 0.5433 0.4949
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0346 0.0958 0.5
Brugia malayi Tubulin gamma chain 0.0796 0.4032 0.34
Echinococcus granulosus tubulin alpha chain 0.1002 0.5433 0.4949
Trypanosoma brucei beta tubulin 0.0796 0.4032 0.34
Leishmania major alpha tubulin 0.1002 0.5433 0.4949
Echinococcus multilocularis tubulin alpha 1C chain 0.1002 0.5433 0.4949
Leishmania major gamma-tubulin 0.0796 0.4032 0.34
Echinococcus multilocularis Tubulin beta 2C chain 0.1671 1 1
Echinococcus multilocularis tubulin alpha 3 chain 0.1002 0.5433 0.4949
Leishmania major alpha tubulin 0.1002 0.5433 0.4949
Giardia lamblia Alpha-tubulin 0.1002 0.5433 0.4949
Trichomonas vaginalis tubulin beta chain, putative 0.0451 0.1673 0.0791
Plasmodium falciparum alpha tubulin 1 0.1002 0.5433 0.4949
Brugia malayi beta-tubulin, identical 0.1671 1 1
Loa Loa (eye worm) tubulin beta-2A chain 0.1671 1 1
Loa Loa (eye worm) tubulin beta-1 chain 0.1671 1 1
Giardia lamblia Beta tubulin 0.1671 1 1
Loa Loa (eye worm) tubulin alpha chain 0.1002 0.5433 0.5433
Schistosoma mansoni tubulin subunit beta 0.1671 1 1
Loa Loa (eye worm) tubulin gamma chain 0.0796 0.4032 0.4032
Leishmania major beta tubulin 0.1671 1 1
Trichomonas vaginalis tubulin epsilon chain, putative 0.1002 0.5433 0.4949
Trichomonas vaginalis tubulin alpha-1 chain, putative 0.0551 0.2359 0.155
Leishmania major alpha tubulin 0.1002 0.5433 0.4949
Trichomonas vaginalis tubulin epsilon chain, putative 0.1671 1 1
Echinococcus granulosus tubulin alpha 3 chain 0.1002 0.5433 0.4949
Onchocerca volvulus 0.0451 0.1673 0.5
Leishmania major alpha tubulin 0.1002 0.5433 0.4949
Trichomonas vaginalis tubulin alpha chain, putative 0.0451 0.1673 0.0791
Toxoplasma gondii beta tubulin 0.1671 1 1
Leishmania major alpha tubulin 0.1002 0.5433 0.4949

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 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) = 100 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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