Detailed information for compound 1547885

Basic information

Technical information
  • TDR Targets ID: 1547885
  • Name: 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[3-(4- methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1- one
  • MW: 410.441 | Formula: C22H23FN4O3
  • H donors: 0 H acceptors: 3 LogP: 3.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1noc(n1)CCC(=O)N1CCN(CC1)c1ccccc1F
  • InChi: 1S/C22H23FN4O3/c1-29-17-8-6-16(7-9-17)22-24-20(30-25-22)10-11-21(28)27-14-12-26(13-15-27)19-5-3-2-4-18(19)23/h2-9H,10-15H2,1H3
  • InChiKey: ZICSONYJRWNSDY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(2-fluorophenyl)-1-piperazinyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
  • EU-0092093

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis pyruvate kinase 0.0035 0.1295 0.1295
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.4146 0.4146
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.051 0.051
Loa Loa (eye worm) pyruvate kinase 0.0035 0.1295 0.1349
Echinococcus multilocularis pyruvate kinase 0.0018 0.0419 0.0419
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1372 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.4146 0.4146
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0035 0.1295 0.3472
Giardia lamblia Pyruvate kinase 0.0035 0.1295 1
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.2771 0.2771
Loa Loa (eye worm) TAR-binding protein 0.0197 0.9598 1
Brugia malayi hypothetical protein 0.0038 0.1465 0.1527
Onchocerca volvulus Huntingtin homolog 0.0121 0.5718 1
Onchocerca volvulus Huntingtin homolog 0.0121 0.5718 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0751 0.0782
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.4146 0.4146
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.051 0.5
Schistosoma mansoni inositol monophosphatase 0.0037 0.1372 0.1372
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.1175 0.2941
Entamoeba histolytica pyruvate kinase, putative 0.0024 0.0751 0.2518
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.1372 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6896 0.7186
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.1295 0.9112
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.1372 1
Toxoplasma gondii pyruvate kinase PyK1 0.0035 0.1295 0.3724
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.2771 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0197 0.9598 1
Schistosoma mansoni ap endonuclease 0.002 0.051 0.051
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.4146 0.4146
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.4146 0.4146
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.2771 1
Brugia malayi RNA recognition motif domain containing protein 0.0197 0.9598 1
Echinococcus granulosus pyruvate kinase 0.0018 0.0419 0.0419
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2771 1
Trypanosoma brucei pyruvate kinase 1 0.0035 0.1295 0.9112
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.051 0.1038
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.2771 0.2771
Leishmania major pyruvate kinase 0.0035 0.1295 0.3472
Schistosoma mansoni tar DNA-binding protein 0.0197 0.9598 0.9598
Echinococcus granulosus tar DNA binding protein 0.0197 0.9598 0.9598
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.051 0.051
Loa Loa (eye worm) pyruvate kinase 0.0035 0.1295 0.1349
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.1372 0.4049
Entamoeba histolytica hypothetical protein 0.0038 0.1465 1
Echinococcus granulosus pyruvate kinase 0.0018 0.0419 0.0419
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2771 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.1372 0.381
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.051 0.1038
Trypanosoma brucei pyruvate kinase 1, putative 0.0035 0.1295 0.9112
Loa Loa (eye worm) hypothetical protein 0.0121 0.5718 0.5958
Loa Loa (eye worm) RNA binding protein 0.0197 0.9598 1
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.1295 0.9112
Echinococcus granulosus pyruvate kinase 0.0018 0.0419 0.0419
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.1372 0.1372
Echinococcus multilocularis pyruvate kinase 0.0018 0.0419 0.0419
Mycobacterium leprae Probable pyruvate kinase PykA 0.0035 0.1295 1
Echinococcus multilocularis geminin 0.0205 1 1
Schistosoma mansoni pyruvate kinase 0.0035 0.1295 0.1295
Entamoeba histolytica hypothetical protein 0.0038 0.1465 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.051 0.0532
Mycobacterium ulcerans pyruvate kinase 0.0035 0.1295 0.3472
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.1372 0.9019
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.2771 0.2771
Schistosoma mansoni tar DNA-binding protein 0.0197 0.9598 0.9598
Trichomonas vaginalis pyruvate kinase, putative 0.0035 0.1295 0.9112
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.4146 0.432
Brugia malayi TAR-binding protein 0.0197 0.9598 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.1465 0.1465
Chlamydia trachomatis pyruvate kinase 0.0035 0.1295 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.2771 0.2771
Brugia malayi Pyruvate kinase, alpha/beta domain containing protein 0.0011 0.004 0.0042
Brugia malayi Pyruvate kinase, M2 isozyme 0.0035 0.1295 0.1349
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1372 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0024 0.0751 0.0782
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.4146 0.4146
Echinococcus granulosus pyruvate kinase 0.0035 0.1295 0.1295
Toxoplasma gondii exonuclease III APE 0.002 0.051 0.0386
Plasmodium falciparum pyruvate kinase 0.0035 0.1295 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.1465 0.1465
Echinococcus multilocularis tar DNA binding protein 0.0197 0.9598 0.9598
Loa Loa (eye worm) hypothetical protein 0.0121 0.5718 0.5958
Brugia malayi Cytochrome P450 family protein 0.0027 0.0907 0.0945
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1372 1
Echinococcus multilocularis pyruvate kinase 0.0018 0.0419 0.0419
Echinococcus multilocularis pyruvate kinase 0.0028 0.0916 0.0916
Schistosoma mansoni inositol monophosphatase 0.0037 0.1372 0.1372
Entamoeba histolytica hypothetical protein 0.0038 0.1465 1
Schistosoma mansoni pyruvate kinase 0.0018 0.0419 0.0419
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.1372 0.1372
Schistosoma mansoni tar DNA-binding protein 0.0197 0.9598 0.9598
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.051 0.1038
Schistosoma mansoni pyruvate kinase 0.0035 0.1295 0.1295
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.2771 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.4146 0.4146
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0907 0.0945
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1372 0.381
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.1372 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.1465 0.1465
Brugia malayi Inositol-1 0.0037 0.1372 0.1429
Schistosoma mansoni hypothetical protein 0.0038 0.1465 0.1465
Schistosoma mansoni tar DNA-binding protein 0.0197 0.9598 0.9598
Brugia malayi MH2 domain containing protein 0.0144 0.6896 0.7186
Entamoeba histolytica hypothetical protein 0.0038 0.1465 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.1372 1
Echinococcus granulosus pyruvate kinase 0.0035 0.1295 0.1295
Echinococcus multilocularis pyruvate kinase 0.0035 0.1295 0.1295
Leishmania major pyruvate kinase 0.0035 0.1295 0.3472
Brugia malayi RNA binding protein 0.0197 0.9598 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6896 0.7186
Loa Loa (eye worm) inositol-1 0.0037 0.1372 0.1429
Plasmodium vivax pyruvate kinase, putative 0.0035 0.1295 1
Schistosoma mansoni tar DNA-binding protein 0.0197 0.9598 0.9598
Loa Loa (eye worm) pyruvate kinase 0.0035 0.1295 0.1349
Schistosoma mansoni ap endonuclease 0.002 0.051 0.051
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2771 1
Brugia malayi Pyruvate kinase, muscle isozyme 0.0035 0.1295 0.1349
Trypanosoma cruzi pyruvate kinase 2, putative 0.0035 0.1295 0.9112
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.051 0.0532
Brugia malayi hypothetical protein 0.0121 0.5718 0.5958
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.4146 0.432
Loa Loa (eye worm) hypothetical protein 0.0035 0.1295 0.1349

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0891 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.6109 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) 10 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) 23.0999 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 of PTHR Inhibitors: 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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