Detailed information for compound 1394170

Basic information

Technical information
  • TDR Targets ID: 1394170
  • Name: 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2- hydroxypropoxy]-3-methoxyphenyl]ethanone
  • MW: 402.459 | Formula: C22H27FN2O4
  • H donors: 1 H acceptors: 2 LogP: 2.66 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OCC(CN1CCN(CC1)c1ccc(cc1)F)O)C(=O)C
  • InChi: 1S/C22H27FN2O4/c1-16(26)17-3-8-21(22(13-17)28-2)29-15-20(27)14-24-9-11-25(12-10-24)19-6-4-18(23)5-7-19/h3-8,13,20,27H,9-12,14-15H2,1-2H3
  • InChiKey: MCKGCKSVZDJKCJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[4-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxy-propoxy]-3-methoxy-phenyl]ethanone
  • 1-[4-[3-[4-(4-fluorophenyl)-1-piperazinyl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
  • 1-(4-{3-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-hydroxy-propoxy}-3-methoxy-phenyl)-ethanone
  • MLS001205406
  • SMR000523645
  • BAS 06496844
  • AP-124/41972157

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative 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
Wolbachia endosymbiont of Brugia malayi exonuclease III 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 knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei 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
Cryptosporidium parvum conserved hypothetical protein 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
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 yoelii putative AP endonuclease-related 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
Schistosoma mansoni ap endonuclease 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
Leishmania donovani 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative 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
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni 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
Toxoplasma gondii exonuclease III APE 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
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 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
Brugia malayi exodeoxyribonuclease III family protein 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Trypanosoma cruzi metacaspase, putative 0.0171 0.2532 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0171 0.2532 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0171 0.2532 1
Echinococcus granulosus caspase 8 0.0171 0.2532 0.2532
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0171 0.2532 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0167 0.5
Trypanosoma brucei metacaspase 5, putative 0.0171 0.2532 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0171 0.2532 1
Trypanosoma brucei metacaspase 0.0171 0.2532 1
Onchocerca volvulus Cell death protein 3 homolog 0.0171 0.2532 1
Echinococcus granulosus caspase 0.0641 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.0167 0.5
Plasmodium vivax metacaspase 1, putative 0.0171 0.2532 1
Echinococcus multilocularis caspase 3 0.0469 0.7274 0.7274
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0167 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0171 0.2532 1
Trypanosoma brucei metacaspase MCA3 0.0171 0.2532 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.2532 1
Echinococcus multilocularis caspase 8 0.0171 0.2532 0.2532
Schistosoma mansoni caspase-7 (C14 family) 0.0171 0.2532 0.2532
Loa Loa (eye worm) hypothetical protein 0.0171 0.2532 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0167 0.066
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.2532 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0171 0.2532 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0167 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.3061 0.3061
Trypanosoma brucei metacaspase MCA2 0.0171 0.2532 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0167 0.5
Plasmodium falciparum metacaspase 1 0.0171 0.2532 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0167 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0641 1 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.2532 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0171 0.2532 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.2532 1
Echinococcus granulosus geminin 0.0205 0.3061 0.3061
Leishmania major metacaspase, putative 0.0171 0.2532 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0171 0.2532 1
Echinococcus granulosus caspase 2 0.0171 0.2532 0.2532
Plasmodium falciparum metacaspase-like protein 0.0171 0.2532 1
Trypanosoma cruzi metacaspase 5, putative 0.0171 0.2532 1
Schistosoma mansoni hypothetical protein 0.0205 0.3061 0.3061
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0171 0.2532 1
Echinococcus granulosus caspase 3 0.0469 0.7274 0.7274
Trypanosoma cruzi metacaspase, putative 0.0171 0.2532 1
Schistosoma mansoni ap endonuclease 0.0023 0.0167 0.0167
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0167 0.0167
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0167 0.066
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0171 0.2532 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0167 0.0167
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.2532 1
Echinococcus multilocularis geminin 0.0205 0.3061 0.3061
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0171 0.2532 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0171 0.2532 0.2532
Plasmodium vivax hypothetical protein, conserved 0.0171 0.2532 1
Trypanosoma cruzi metacaspase, putative 0.0171 0.2532 1
Echinococcus multilocularis caspase 2 0.0171 0.2532 0.2532
Brugia malayi Cell death protein 3 precursor 0.0171 0.2532 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0641 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0171 0.2532 1
Schistosoma mansoni caspase-3 (C14 family) 0.0641 1 1
Trypanosoma cruzi metacaspase 5, putative 0.0171 0.2532 1
Schistosoma mansoni ap endonuclease 0.0023 0.0167 0.0167
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.2532 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0171 0.2532 1
Echinococcus multilocularis caspase 0.0641 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.2532 1
Trypanosoma brucei Metacaspase-4 0.0171 0.2532 1
Trypanosoma cruzi metacaspase, putative 0.0171 0.2532 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0000597 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.2311 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) 2.5119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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
Potency (functional) = 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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