Detailed information for compound 1450719

Basic information

Technical information
  • TDR Targets ID: 1450719
  • Name: [4-[4-(3-fluorobenzoyl)phenyl]piperazin-1-yl] -phenylmethanone
  • MW: 388.434 | Formula: C24H21FN2O2
  • H donors: 0 H acceptors: 2 LogP: 4.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1)C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1
  • InChi: 1S/C24H21FN2O2/c25-21-8-4-7-20(17-21)23(28)18-9-11-22(12-10-18)26-13-15-27(16-14-26)24(29)19-5-2-1-3-6-19/h1-12,17H,13-16H2
  • InChiKey: VBNDDKRLJXHRTH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-[4-(3-fluorobenzoyl)phenyl]piperazin-1-yl]-phenyl-methanone
  • [4-[4-[(3-fluorophenyl)-oxomethyl]phenyl]-1-piperazinyl]-phenylmethanone
  • [4-[4-(3-fluorophenyl)carbonylphenyl]piperazin-1-yl]-phenyl-methanone
  • Oprea1_812636
  • ZINC00969411
  • CBMicro_043719
  • A2675/0113955
  • [4-[4-(3-Fluoro-benzoyl)-phenyl]-piperazin-1-yl]-phenyl-methanone
  • BIM-0043718.P001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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 granulosus tar DNA binding protein 0.0076 0.1995 0.3341
Mycobacterium ulcerans glutamate-1-semialdehyde aminotransferase 0.0048 0.1097 0.014
Loa Loa (eye worm) hypothetical protein 0.0191 0.5535 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0971 0.1754
Schistosoma mansoni hypothetical protein 0.0072 0.1843 0.3086
Schistosoma mansoni hypothetical protein 0.0205 0.5972 1
Echinococcus granulosus GPCR family 2 0.0033 0.065 0.1088
Schistosoma mansoni hypothetical protein 0.0033 0.065 0.1088
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0971 0.5
Echinococcus multilocularis Aminotransferase class III 0.0048 0.1097 0.1836
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0105 0.2872 0.5188
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0334 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0072 0.1843 0.333
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8242 0.8053
Mycobacterium ulcerans acetylornithine aminotransferase 0.0048 0.1097 0.014
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0048 0.1097 0.014
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0048 0.1097 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0971 0.1754
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0048 0.1097 0.014
Leishmania major hypothetical protein, conserved 0.0043 0.0971 0.5
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0048 0.1097 0.014
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1995 0.3341
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.065 0.1174
Mycobacterium tuberculosis Probable aminotransferase 0.0334 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1995 0.3341
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0048 0.1097 1
Schistosoma mansoni hypothetical protein 0.0205 0.5972 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0334 1 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0971 0.1754
Mycobacterium ulcerans L-lysine aminotransferase 0.0048 0.1097 0.014
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.065 0.1088
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0971 0.1754
Loa Loa (eye worm) hypothetical protein 0.0105 0.2872 0.5188
Echinococcus granulosus Aminotransferase class III 0.0048 0.1097 0.1836
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1995 0.3341
Onchocerca volvulus 0.0043 0.0971 0.1754
Brugia malayi TAR-binding protein 0.0076 0.1995 0.3605
Loa Loa (eye worm) hypothetical protein 0.0043 0.0971 0.1754
Loa Loa (eye worm) beta-lactamase 0.0043 0.0971 0.1754
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0048 0.1097 0.014
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0971 0.1625
Echinococcus granulosus ornithine aminotransferase 0.0048 0.1097 0.1836
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0971 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0971 0.1625
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0334 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0971 0.1625
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0048 0.1097 0.1836
Schistosoma mansoni hypothetical protein 0.0033 0.065 0.1088
Loa Loa (eye worm) hypothetical protein 0.0033 0.065 0.1174
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1995 0.3341
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0971 0.1625
Echinococcus multilocularis GPCR, family 2 0.0033 0.065 0.1088
Schistosoma mansoni hypothetical protein 0.0033 0.065 0.1088
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1995 0.3605
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1995 0.3605
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.065 0.1088
Schistosoma mansoni hypothetical protein 0.0033 0.065 0.1088
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0105 0.2872 0.5188
Brugia malayi RNA binding protein 0.0076 0.1995 0.3605
Echinococcus multilocularis ornithine aminotransferase 0.0048 0.1097 0.1836
Brugia malayi Latrophilin receptor protein 2 0.0033 0.065 0.1174
Loa Loa (eye worm) hypothetical protein 0.0043 0.0971 0.1754
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0048 0.1097 0.014
Brugia malayi Calcitonin receptor-like protein seb-1 0.0105 0.2872 0.5188
Onchocerca volvulus 0.0043 0.0971 0.1754
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0048 0.1097 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0971 0.5
Echinococcus granulosus geminin 0.0205 0.5972 1
Echinococcus multilocularis ornithine aminotransferase 0.0048 0.1097 0.1836
Mycobacterium ulcerans 4-aminobutyrate aminotransferase 0.0048 0.1097 0.014
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1995 0.3341
Plasmodium falciparum ornithine aminotransferase 0.0048 0.1097 0.5
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0048 0.1097 0.1981
Onchocerca volvulus 0.0043 0.0971 0.1754
Plasmodium vivax ornithine aminotransferase, putative 0.0048 0.1097 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0971 0.1754
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0048 0.1097 0.014
Brugia malayi beta-lactamase family protein 0.0043 0.0971 0.1754
Brugia malayi beta-lactamase 0.0043 0.0971 0.1754
Mycobacterium ulcerans hypothetical protein 0.0334 1 1
Mycobacterium ulcerans ornithine aminotransferase RocD1 and RocD2 0.0048 0.1097 0.014
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.065 0.1088
Loa Loa (eye worm) hypothetical protein 0.0072 0.1843 0.333
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1995 0.3341
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.065 0.1174
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0048 0.1097 0.014
Echinococcus multilocularis geminin 0.0205 0.5972 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1995 0.3605
Loa Loa (eye worm) RNA binding protein 0.0076 0.1995 0.3605
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.065 0.1088
Loa Loa (eye worm) hypothetical protein 0.0043 0.0971 0.1754
Brugia malayi N-terminal motif family protein 0.0191 0.5535 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0971 0.1754
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0191 0.5535 1
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0048 0.1097 0.014

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 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) 9.2 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) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 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) 50.1187 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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