Detailed information for compound 1381637

Basic information

Technical information
  • TDR Targets ID: 1381637
  • Name: 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo ethyl]-1,3-dimethylpurine-2,6-dione
  • MW: 400.407 | Formula: C19H21FN6O3
  • H donors: 0 H acceptors: 4 LogP: 0.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
  • InChi: 1S/C19H21FN6O3/c1-22-17-16(18(28)23(2)19(22)29)26(12-21-17)11-15(27)25-9-7-24(8-10-25)14-5-3-13(20)4-6-14/h3-6,12H,7-11H2,1-2H3
  • InChiKey: VVSXECXRCGPLHP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-ethyl]-1,3-dimethyl-purine-2,6-dione
  • 7-[2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
  • 7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-keto-ethyl]-1,3-dimethyl-xanthine
  • Oprea1_567584
  • Oprea1_556441
  • STK135600
  • BAS 01129947
  • 7-{2-[4-(4-fluorophenyl)-1-piperazinyl]-2-oxoethyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
  • MLS000062078
  • SMR000070352
  • ZINC00851783

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein 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
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
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
Loa Loa (eye worm) proprotein convertase 2 0.0036 0.0493 0.0976
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0793 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0793 0.0793
Echinococcus multilocularis neuroendocrine convertase 2 0.0095 0.2832 0.3974
Brugia malayi celfurPC protein 0.0122 0.3894 0.7715
Onchocerca volvulus 0.0043 0.0793 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0493 0.1819
Mycobacterium leprae Probable lipase LipE 0.0043 0.0793 0.5
Echinococcus multilocularis geminin 0.0205 0.7125 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0493 0.1819
Schistosoma mansoni hypothetical protein 0.0029 0.0238 0.0334
Loa Loa (eye worm) TK/EGFR protein kinase 0.0036 0.0488 0.0966
Echinococcus granulosus geminin 0.0205 0.7125 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0793 0.0793
Echinococcus granulosus epidermal growth factor receptor 0.0036 0.0488 0.0684
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0793 0.1113
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0793 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.157
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0493 0.1819
Schistosoma mansoni hypothetical protein 0.0205 0.7125 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0152 0.5048 0.7084
Echinococcus multilocularis epidermal growth factor receptor 0.0036 0.0488 0.0684
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0793 0.157
Echinococcus granulosus furin 0.0152 0.5048 0.7084
Brugia malayi Furin-like cysteine rich region family protein 0.0036 0.0488 0.0966
Onchocerca volvulus 0.0043 0.0793 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0238 0.0878
Onchocerca volvulus 0.0043 0.0793 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0793 0.1113
Echinococcus granulosus Furin 1 0.0036 0.0493 0.0691
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0793 0.1113
Brugia malayi proprotein convertase 2 0.0095 0.2832 0.561
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0238 0.0878
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0092 0.2709 0.3801
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0092 0.2709 1
Brugia malayi beta-lactamase 0.0043 0.0793 0.157
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0793 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0793 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0095 0.2832 0.561
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0793 0.2927
Brugia malayi beta-lactamase family protein 0.0043 0.0793 0.157
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.157
Giardia lamblia High cysteine membrane protein Group 2 0.0056 0.13 1
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0238 0.0878
Mycobacterium ulcerans lipase LipD 0.0043 0.0793 1
Loa Loa (eye worm) endoprotease bli-4 0.0152 0.5048 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0238 0.0878
Echinococcus multilocularis Furin 1 0.0036 0.0493 0.0691
Brugia malayi beta-lactamase family protein 0.0043 0.0793 0.157
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0793 0.2927
Mycobacterium ulcerans hypothetical protein 0.0043 0.0793 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0493 0.1819
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0238 0.0878
Loa Loa (eye worm) beta-lactamase 0.0043 0.0793 0.157
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0092 0.2709 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.5048 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0493 0.1819
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0238 0.0878
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0793 0.2927
Mycobacterium tuberculosis Conserved protein 0.0043 0.0793 0.0793
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0036 0.0493 0.0691
Mycobacterium tuberculosis Conserved protein 0.0043 0.0793 0.0793
Schistosoma mansoni tyrosine kinase 0.0036 0.0488 0.0684
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0793 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0793 0.2927
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0793 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0793 0.0793
Loa Loa (eye worm) hypothetical protein 0.006 0.1423 0.282
Schistosoma mansoni hypothetical protein 0.0205 0.7125 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.157
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0793 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0793 0.157
Echinococcus granulosus neuroendocrine convertase 2 0.0095 0.2832 0.3974
Trichomonas vaginalis hypothetical protein 0.0029 0.0238 0.0878
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0238 0.0878
Leishmania major hypothetical protein, conserved 0.0043 0.0793 1
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0029 0.0238 0.0878
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0029 0.0238 0.0878
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0793 0.2927
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0092 0.2709 0.3801
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0238 0.0878
Brugia malayi endoprotease bli-4 precursor 0.0152 0.5048 1
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0238 0.0878
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.157
Trichomonas vaginalis esterase, putative 0.0043 0.0793 0.2927
Mycobacterium tuberculosis Conserved protein 0.0043 0.0793 0.0793
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0238 0.0878
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0793 0.0793
Echinococcus multilocularis 0.0122 0.3894 0.5465
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.157
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0036 0.0493 0.1819
Loa Loa (eye worm) hypothetical protein 0.0043 0.0793 0.157
Toxoplasma gondii ABC1 family protein 0.0043 0.0793 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0.0793 1
Giardia lamblia Furin precursor putative serine protease 0.0029 0.0238 0.1828
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0793 0.0793
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0029 0.0238 0.0878
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0793 0.1113
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0793 0.0793
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0793 0.0793
Schistosoma mansoni furin-1 (S08 family) 0.0066 0.1678 0.2355
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0238 0.0878

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) = 1.122 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (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 SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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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