Detailed information for compound 1424742

Basic information

Technical information
  • TDR Targets ID: 1424742
  • Name: 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]me thyl]-4-pyridin-2-ylpiperazine
  • MW: 400.272 | Formula: C18H18BrN5O
  • H donors: 0 H acceptors: 3 LogP: 2.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)c1nnc(o1)CN1CCN(CC1)c1ccccn1
  • InChi: 1S/C18H18BrN5O/c19-15-5-3-4-14(12-15)18-22-21-17(25-18)13-23-8-10-24(11-9-23)16-6-1-2-7-20-16/h1-7,12H,8-11,13H2
  • InChiKey: TXXZRXOCRIUFRG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-(2-pyridyl)piperazine
  • 1-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-pyridin-2-yl-piperazine
  • C301-4305
  • NCGC00107533-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 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
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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 GPCR family 2 0.0117 0.0048 0.0014
Brugia malayi ecdysone receptor 0.015 0.0139 0.0092
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0318 0.0607 0.0575
Brugia malayi tailless protein 0.015 0.0139 0.0092
Entamoeba histolytica serine/threonine protein kinase, putative 0.0196 0.0269 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0168 0.0189 0.0142
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0496 1
Brugia malayi Nuclear hormone receptor E75 0.015 0.0139 0.0092
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0318 0.0607 0.0575
Brugia malayi Steroid receptor seven-up type 2 0.0318 0.0607 0.0561
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Brugia malayi nuclear receptor NHR-88 0.015 0.0139 0.0092
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0171 0.0198 0.5
Loa Loa (eye worm) hypothetical protein 0.0318 0.0607 0.0561
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0171 0.0198 0.0164
Echinococcus granulosus ecdysone induced protein 78C 0.0318 0.0607 0.0575
Giardia lamblia Kinase, PLK 0.0196 0.0269 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0318 0.0607 0.0561
Echinococcus multilocularis GPCR, family 2 0.0117 0.0048 0.0014
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0171 0.0198 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Echinococcus multilocularis tumor protein p63 0.0408 0.0859 0.0828
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0318 0.0607 0.0575
Brugia malayi nuclear hormone receptor 0.015 0.0139 0.0092
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0318 0.0607 0.0561
Loa Loa (eye worm) hypothetical protein 0.037 0.0753 0.0708
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0171 0.0198 0.5
Schistosoma mansoni nuclear receptor 0.015 0.0139 0.0146
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0318 0.0607 0.0561
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0318 0.0607 0.0561
Trichomonas vaginalis CAMK family protein kinase 0.0196 0.0269 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0318 0.0607 0.0561
Echinococcus multilocularis tar DNA binding protein 0.0193 0.0259 0.0226
Loa Loa (eye worm) hypothetical protein 0.0318 0.0607 0.0561
Loa Loa (eye worm) hypothetical protein 0.0253 0.0427 0.038
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0171 0.0198 0.5
Schistosoma mansoni tar DNA-binding protein 0.0193 0.0259 0.0272
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0318 0.0607 0.0561
Echinococcus granulosus nuclear receptor nhr 48 0.015 0.0139 0.0106
Brugia malayi Nuclear hormone receptor E75 0.015 0.0139 0.0092
Loa Loa (eye worm) hypothetical protein 0.0168 0.0189 0.0142
Brugia malayi photoreceptor-specific nuclear receptor 0.0318 0.0607 0.0561
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0318 0.0607 0.0561
Echinococcus multilocularis Nuclear hormone receptor HR96 0.015 0.0139 0.0106
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Schistosoma mansoni coup transcription factor 0.0318 0.0607 0.0637
Trichomonas vaginalis CAMK family protein kinase 0.0196 0.0269 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Schistosoma mansoni nuclear receptor 0.015 0.0139 0.0146
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0318 0.0607 0.0637
Brugia malayi Nuclear hormone receptor-like 1 0.0168 0.0189 0.0142
Brugia malayi hypothetical protein 0.0168 0.0189 0.0142
Loa Loa (eye worm) TAR-binding protein 0.0193 0.0259 0.0212
Trypanosoma brucei polo-like protein kinase 0.0196 0.0269 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0168 0.0189 0.0199
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0318 0.0607 0.0637
Echinococcus granulosus Nuclear hormone receptor HR96 0.015 0.0139 0.0106
Brugia malayi ecdysteroid receptor 0.0318 0.0607 0.0561
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.3689 1 1
Echinococcus granulosus tar DNA binding protein 0.0193 0.0259 0.0226
Echinococcus granulosus nuclear receptor 2DBD gamma 0.015 0.0139 0.0106
Trypanosoma cruzi polo-like protein kinase, putative 0.0196 0.0269 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0318 0.0607 0.0637
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0318 0.0607 0.0637
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0318 0.0607 0.0575
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.015 0.0139 0.0092
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Schistosoma mansoni hypothetical protein 0.0117 0.0048 0.0051
Schistosoma mansoni hypothetical protein 0.0117 0.0048 0.0051
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0318 0.0607 0.0575
Schistosoma mansoni tar DNA-binding protein 0.0193 0.0259 0.0272
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0117 0.0048 0.0014
Brugia malayi orphan nuclear receptor NR2E1 0.015 0.0139 0.0092
Loa Loa (eye worm) nuclear receptor nhr-7B 0.015 0.0139 0.0092
Loa Loa (eye worm) hypothetical protein 0.0318 0.0607 0.0561
Brugia malayi TAR-binding protein 0.0193 0.0259 0.0212
Schistosoma mansoni steroid hormone receptor ad4bp 0.0318 0.0607 0.0637
Schistosoma mansoni peptidase Clp (S14 family) 0.0171 0.0198 0.0207
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0117 0.0048 0.0014
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0117 0.0048 0.0014
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0318 0.0607 0.0561
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0168 0.0189 0.0156
Brugia malayi Probable ClpP-like protease 0.0171 0.0198 0.015
Brugia malayi nuclear receptor RXR 0.015 0.0139 0.0092
Brugia malayi hypothetical protein 0.015 0.0139 0.0092
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0318 0.0607 0.0561
Trypanosoma cruzi polo-like protein kinase, putative 0.0196 0.0269 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0196 0.0269 0.0222
Onchocerca volvulus Protein ultraspiracle homolog 0.0318 0.0607 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0318 0.0607 0.0575
Loa Loa (eye worm) pigment dispersing factor receptor c 0.037 0.0753 0.0708
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0171 0.0198 0.0164
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.3689 1 1
Loa Loa (eye worm) hypothetical protein 0.0318 0.0607 0.0561
Schistosoma mansoni hypothetical protein 0.0117 0.0048 0.0051
Trichomonas vaginalis CAMK family protein kinase 0.0196 0.0269 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0171 0.0198 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0168 0.0189 0.0156
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.3689 1 1
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0196 0.0269 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0171 0.0198 0.5
Schistosoma mansoni thyroid hormone receptor 0.0318 0.0607 0.0637
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0168 0.0189 0.0199
Schistosoma mansoni hypothetical protein 0.0117 0.0048 0.0051
Brugia malayi hypothetical protein 0.015 0.0139 0.0092
Schistosoma mansoni tar DNA-binding protein 0.0193 0.0259 0.0272
Loa Loa (eye worm) hypothetical protein 0.0318 0.0607 0.0561
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0318 0.0607 0.0561
Loa Loa (eye worm) nuclear receptor NHR-67 0.015 0.0139 0.0092
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0318 0.0607 0.0561
Brugia malayi serine/threonine-protein kinase plk-2 0.0196 0.0269 0.0222
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.015 0.0139 0.0106
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0318 0.0607 0.0637
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0193 0.0259 0.0212
Schistosoma mansoni thyroid hormone receptor 0.0318 0.0607 0.0637
Loa Loa (eye worm) hypothetical protein 0.0171 0.0198 0.015
Schistosoma mansoni tar DNA-binding protein 0.0193 0.0259 0.0272
Schistosoma mansoni hypothetical protein 0.0253 0.0427 0.0448
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Brugia malayi Nuclear hormone receptor-like 1 0.0318 0.0607 0.0561
Onchocerca volvulus Serine\/threonine kinase homolog 0.0196 0.0269 0.2772
Brugia malayi hypothetical protein 0.0168 0.0189 0.0142
Loa Loa (eye worm) hypothetical protein 0.0318 0.0607 0.0561
Echinococcus multilocularis FTZ F1 alpha 0.0318 0.0607 0.0575
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0171 0.0198 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0196 0.0269 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0318 0.0607 0.0561
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0117 0.0048 0.0014
Schistosoma mansoni nuclear receptor nhr-48 0.015 0.0139 0.0146
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0318 0.0607 0.0561
Loa Loa (eye worm) hypothetical protein 0.0318 0.0607 0.0561
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0318 0.0607 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0318 0.0607 0.0561
Echinococcus multilocularis nuclear receptor nhr 48 0.015 0.0139 0.0106
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0318 0.0607 0.0575
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Brugia malayi nuclear hormone receptor family member odr-7 0.015 0.0139 0.0092
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0318 0.0607 0.0575
Trichomonas vaginalis CAMK family protein kinase 0.0196 0.0269 0.5
Loa Loa (eye worm) hypothetical protein 0.0168 0.0189 0.0142
Schistosoma mansoni nuclear hormone receptor 0.015 0.0139 0.0146
Schistosoma mansoni RAR-like nuclear receptor 0.0318 0.0607 0.0637
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0171 0.0198 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0318 0.0607 1
Echinococcus granulosus thyroid hormone receptor alpha 0.015 0.0139 0.0106
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0318 0.0607 0.0561
Brugia malayi steroid hormone receptor 0.0318 0.0607 0.0561
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0318 0.0607 0.0575
Loa Loa (eye worm) DR-78 0.015 0.0139 0.0092
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.015 0.0139 0.0106
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Brugia malayi nuclear hormone receptor family member nhr-6 0.015 0.0139 0.0092
Brugia malayi Calcitonin receptor-like protein seb-1 0.037 0.0753 0.0708
Loa Loa (eye worm) hypothetical protein 0.015 0.0139 0.0092
Brugia malayi nuclear receptor NHR-88 0.0318 0.0607 0.0561
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0318 0.0607 0.0561
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.015 0.0139 0.0106
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.3522 0.9533 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0318 0.0607 0.0561
Brugia malayi RNA binding protein 0.0193 0.0259 0.0212
Schistosoma mansoni retinoic acid receptor RXR 0.0318 0.0607 0.0637
Loa Loa (eye worm) steroid hormone receptor 0.0318 0.0607 0.0561
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.037 0.0753 0.0708
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0318 0.0607 0.0575
Loa Loa (eye worm) hypothetical protein 0.0168 0.0189 0.0142
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0196 0.0269 0.0236
Brugia malayi nuclear hormone receptor 0.0318 0.0607 0.0561
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.015 0.0139 0.0106
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0171 0.0198 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0318 0.0607 0.0637
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0318 0.0607 0.0575
Echinococcus multilocularis ecdysone induced protein 78C 0.0318 0.0607 0.0575
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.015 0.0139 0.0146
Schistosoma mansoni zinc finger protein 0.015 0.0139 0.0146
Echinococcus granulosus FTZ F1 alpha 0.0318 0.0607 0.0575
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0171 0.0198 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.015 0.0139 0.0106
Brugia malayi conserved hypotetical protein 0.015 0.0139 0.0092
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0318 0.0607 0.0561
Brugia malayi latrophilin 2 splice variant baaae 0.0253 0.0427 0.038
Loa Loa (eye worm) nuclear hormone receptor 0.015 0.0139 0.0092
Brugia malayi nuclear receptor RXR 0.0168 0.0189 0.0142
Trichomonas vaginalis CAMK family protein kinase 0.0196 0.0269 0.5
Loa Loa (eye worm) RNA binding protein 0.0193 0.0259 0.0212
Schistosoma mansoni nuclear hormone receptor 0.0318 0.0607 0.0637
Trichomonas vaginalis CAMK family protein kinase 0.0196 0.0269 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0318 0.0607 0.0575
Schistosoma mansoni nuclear hormone receptor 0.015 0.0139 0.0146
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0171 0.0198 0.5
Loa Loa (eye worm) hypothetical protein 0.0318 0.0607 0.0561
Brugia malayi nuclear receptor NHR-67 0.015 0.0139 0.0092
Schistosoma mansoni tar DNA-binding protein 0.0193 0.0259 0.0272
Loa Loa (eye worm) hypothetical protein 0.0168 0.0189 0.0142
Brugia malayi RNA recognition motif domain containing protein 0.0193 0.0259 0.0212
Onchocerca volvulus 0.0318 0.0607 1
Brugia malayi Nuclear hormone receptor-like 1 0.0168 0.0189 0.0142
Schistosoma mansoni serine/threonine protein kinase 0.0196 0.0269 0.0282
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0196 0.0269 0.0236
Echinococcus multilocularis Nuclear hormone receptor HR96 0.015 0.0139 0.0106
Loa Loa (eye worm) hypothetical protein 0.0168 0.0189 0.0142
Echinococcus granulosus tumor protein p63 0.0408 0.0859 0.0828

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.005 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No 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) 28.1838 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (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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