Detailed information for compound 1429047

Basic information

Technical information
  • TDR Targets ID: 1429047
  • Name: 4-(4-fluorophenyl)-N-(phenylmethyl)piperazine -1-carboxamide
  • MW: 313.369 | Formula: C18H20FN3O
  • H donors: 1 H acceptors: 1 LogP: 2.74 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)NCc1ccccc1
  • InChi: 1S/C18H20FN3O/c19-16-6-8-17(9-7-16)21-10-12-22(13-11-21)18(23)20-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)
  • InChiKey: TVLAIWHENUXQCB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(4-fluorophenyl)-N-(phenylmethyl)-1-piperazinecarboxamide
  • N-(benzyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
  • Oprea1_603517
  • Oprea1_802744
  • ZINC00413863
  • MLS000120939
  • SMR000118397
  • 4-(4-Fluoro-phenyl)-piperazine-1-carboxylic acid benzylamide
  • ASN 05338682

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 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
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
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
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0141 0.1663
Echinococcus multilocularis presenilin enhancer 2 0.0209 0.0778 0.0646
Echinococcus multilocularis tumor protein p63 0.0408 0.1791 0.1674
Loa Loa (eye worm) presenilin spe-4 0.0078 0.011 0.0094
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0017 0.0009
Trypanosoma brucei polo-like protein kinase 0.0114 0.0293 0.0706
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0293 0.3462
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0223 0.0848 1
Trichomonas vaginalis Nicastrin precursor, putative 0.0109 0.0266 0.3134
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0293 0.0286
Echinococcus granulosus presenilin 0.0223 0.0848 0.0717
Echinococcus multilocularis gamma secretase subunit aph 1 0.2019 1 1
Brugia malayi Heterochromatin protein 1 0.0084 0.0141 0.0031
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0293 0.0277
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0209 0.0778 0.0763
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0141 0.1663
Trypanosoma brucei Aph-1 protein, putative 0.0787 0.3721 1
Echinococcus granulosus Nicastrin 0.0109 0.0266 0.0127
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0293 0.3462
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.2019 1 1
Giardia lamblia Kinase, PLK 0.0114 0.0293 0.5
Trichomonas vaginalis Nicastrin precursor, putative 0.0109 0.0266 0.3134
Trypanosoma cruzi Aph-1 protein, putative 0.0787 0.3721 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0293 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0293 0.3462
Schistosoma mansoni gamma-secretase subunit aph-1 0.2019 1 1
Echinococcus granulosus geminin 0.0205 0.0755 0.0623
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0293 0.0155
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0223 0.0848 0.0841
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0223 0.0848 0.1617
Entamoeba histolytica presenilin 1 peptidase, putative 0.0223 0.0848 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.0293 0.3197
Schistosoma mansoni chromobox protein 0.0084 0.0141 0.0133
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0223 0.0848 1
Echinococcus granulosus tumor protein p63 0.0408 0.1791 0.1674
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0293 0.3462
Echinococcus multilocularis Nicastrin 0.0109 0.0266 0.0127
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0223 0.0848 1
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0223 0.0848 0.1617
Echinococcus granulosus gamma secretase subunit aph 1 0.2019 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0293 0.3462
Schistosoma mansoni hypothetical protein 0.0109 0.0266 0.0258
Trypanosoma cruzi Aph-1 protein, putative 0.0787 0.3721 1
Echinococcus multilocularis presenilin 0.0223 0.0848 0.0717
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0293 0.3462
Brugia malayi gamma-secretase subunit pen-2 0.0209 0.0778 0.0675
Loa Loa (eye worm) hypothetical protein 0.0109 0.0266 0.025
Echinococcus multilocularis geminin 0.0205 0.0755 0.0623
Echinococcus multilocularis Nicastrin 0.0109 0.0266 0.0127
Toxoplasma gondii hypothetical protein 0.0078 0.011 1
Schistosoma mansoni chromobox protein 0.0084 0.0141 0.0133
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0223 0.0848 1
Schistosoma mansoni hypothetical protein 0.0205 0.0755 0.0748
Brugia malayi Presenilin family protein 0.0223 0.0848 0.0746
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0141 0.0125
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0223 0.0848 0.2209
Echinococcus granulosus presenilin enhancer 2 0.0209 0.0778 0.0646
Brugia malayi hypothetical protein 0.0109 0.0266 0.0158
Schistosoma mansoni hypothetical protein 0.0205 0.0755 0.0748
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0293 0.0155
Brugia malayi hypothetical protein 0.0109 0.0266 0.0158
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0293 0.0186
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0293 0.3462

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0231 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) 2.9935 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 6.5131 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) 22.3872 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (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

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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