Detailed information for compound 1494579

Basic information

Technical information
  • TDR Targets ID: 1494579
  • Name: 1-phenyl-4-pyridin-4-ylbutan-1-one
  • MW: 225.286 | Formula: C15H15NO
  • H donors: 0 H acceptors: 2 LogP: 2.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)CCCc1ccncc1
  • InChi: 1S/C15H15NO/c17-15(14-6-2-1-3-7-14)8-4-5-13-9-11-16-12-10-13/h1-3,6-7,9-12H,4-5,8H2
  • InChiKey: KKTFGAZNZKVDJT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-phenyl-4-(4-pyridyl)butan-1-one
  • 1-phenyl-4-pyridin-4-yl-butan-1-one
  • NSC101006
  • NCIOpen2_006899

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0012 0.0465 0.0465
Entamoeba histolytica hypothetical protein 0.0043 0.274 1
Entamoeba histolytica hypothetical protein 0.0043 0.274 1
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.0465 0.5
Brugia malayi hypothetical protein 0.0012 0.0465 0.0465
Brugia malayi Pax transcription activation domain interacting protein 0.0012 0.0465 0.0465
Brugia malayi MH2 domain containing protein 0.001 0.0316 0.0316
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.359 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0012 0.0465 0.5
Brugia malayi hypothetical protein 0.0012 0.0465 0.0465
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.274 0.7404
Schistosoma mansoni chromosome transmission fidelity factor 0.0012 0.0465 0.0455
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0465 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.359 1
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.0012 0.0465 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.359 0.359
Loa Loa (eye worm) hypothetical protein 0.0012 0.0465 0.0465
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.0465 0.5
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0012 0.0465 0.0465
Brugia malayi MH1 domain containing protein 0.001 0.0316 0.0316
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0316 0.0316
Brugia malayi MH2 domain containing protein 0.001 0.0316 0.0316
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.359 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.359 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0465 0.0465
Schistosoma mansoni topbp1 0.0012 0.0465 0.0455
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0316 0.0316
Echinococcus granulosus nibrin 0.0012 0.0465 0.0455
Schistosoma mansoni hypothetical protein 0.0043 0.274 0.7404
Entamoeba histolytica hypothetical protein 0.0043 0.274 1
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0465 0.5
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.0465 0.5
Trypanosoma cruzi FHA domain containing protein, putative 0.0012 0.0465 0.5
Echinococcus multilocularis replication factor c subunit 1 0.0012 0.0465 0.0455
Schistosoma mansoni DNA ligase IV 0.0012 0.0465 0.0455
Brugia malayi topoisomerase 0.0012 0.0465 0.0465
Plasmodium vivax replication factor C subunit 1, putative 0.0012 0.0465 0.5
Giardia lamblia Replication factor C, subunit 1 0.0012 0.0465 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0465 0.0465
Trichomonas vaginalis replication factor C large subunit, putative 0.0012 0.0465 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.274 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.359 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.274 0.7404
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0465 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0465 0.5
Toxoplasma gondii ATPase, AAA family protein 0.0012 0.0465 0.5
Schistosoma mansoni topbp1 0.0012 0.0465 0.0455
Brugia malayi MH1 domain containing protein 0.001 0.0316 0.0316
Trypanosoma cruzi hypothetical protein, conserved 0.0012 0.0465 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.359 1
Echinococcus multilocularis nibrin 0.0012 0.0465 0.0455
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.359 0.359
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.359 1
Brugia malayi DKFZp564C0469 protein 0.0012 0.0465 0.0465
Chlamydia trachomatis DNA ligase 0.0012 0.0465 0.5
Treponema pallidum DNA ligase (lig) 0.0012 0.0465 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0465 0.0465
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.0012 0.0465 0.5
Loa Loa (eye worm) Smad1 0.001 0.0316 0.0316
Brugia malayi Smad1 0.001 0.0316 0.0316
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0.0465 0.5
Plasmodium falciparum replication factor C subunit 1, putative 0.0012 0.0465 0.5
Brugia malayi hypothetical protein 0.0043 0.274 0.274
Echinococcus granulosus replication factor c subunit 1 0.0012 0.0465 0.0455
Trichomonas vaginalis conserved hypothetical protein 0.0012 0.0465 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0012 0.0465 0.5
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0012 0.0465 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0465 0.0465
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0012 0.0465 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.274 0.7404
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0012 0.0465 0.5
Onchocerca volvulus 0.0012 0.0465 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2643 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) 3.5481 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) 3.9811 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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