Detailed information for compound 1269918

Basic information

Technical information
  • TDR Targets ID: 1269918
  • Name: 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(metho xymethyl)-2-phenylpyrimidine
  • MW: 378.443 | Formula: C22H23FN4O
  • H donors: 0 H acceptors: 2 LogP: 3.7 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCc1cc(nc(n1)c1ccccc1)N1CCN(CC1)c1ccccc1F
  • InChi: 1S/C22H23FN4O/c1-28-16-18-15-21(25-22(24-18)17-7-3-2-4-8-17)27-13-11-26(12-14-27)20-10-6-5-9-19(20)23/h2-10,15H,11-14,16H2,1H3
  • InChiKey: DWKVFDMUBFCNDS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[4-(2-fluorophenyl)piperazin-1-yl]-6-(methoxymethyl)-2-phenyl-pyrimidine
  • 4-[4-(2-fluorophenyl)-1-piperazinyl]-6-(methoxymethyl)-2-phenylpyrimidine
  • Bionet1_002771
  • 4L-558S
  • 4-[4-(2-fluorophenyl)piperazino]-6-(methoxymethyl)-2-phenylpyrimidine
  • MLS000707185
  • SMR000334571
  • ZINC01388932

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
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 multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis tar DNA 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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi RNA 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
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing 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
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0286 0.3377 0.3377
Loa Loa (eye worm) hypothetical protein 0.0286 0.3377 0.3358
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0901 0.0738
Echinococcus granulosus expressed conserved protein 0.0112 0.0794 0.0629
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0271 0.0123
Echinococcus multilocularis Furin 1 0.0173 0.1701 0.1974
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0444 0.5738 0.5662
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1236 0.1906
Giardia lamblia High cysteine membrane protein Group 2 0.0272 0.3172 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0271 0.0271
Echinococcus granulosus neuroendocrine convertase 2 0.046 0.5962 0.589
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1236 0.1906
Brugia malayi TAR-binding protein 0.0076 0.0271 0.0271
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0173 0.1701 0.2741
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0141 0.1236 0.1906
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0444 0.5738 1
Echinococcus multilocularis neuroendocrine convertase 2 0.046 0.5962 0.7493
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0901 0.0901
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1236 0.1906
Loa Loa (eye worm) hypothetical protein 0.0062 0.0063 0.0034
Echinococcus granulosus furin 0.0731 1 1
Onchocerca volvulus 0.007 0.0176 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0029 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1236 0.1906
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0271 0.0271
Loa Loa (eye worm) WD40 repeat protein 0.007 0.0176 0.0147
Loa Loa (eye worm) hypothetical protein 0.0731 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1236 0.1906
Brugia malayi Will die slowly protein 0.007 0.0176 0.0176
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0173 0.1701 0.2741
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0731 1 1
Echinococcus multilocularis 0.059 0.7898 1
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1236 0.1906
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0141 0.1236 0.1906
Echinococcus granulosus Furin 1 0.0173 0.1701 0.1552
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1236 0.1906
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0472 0.6145 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1659 0.151
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0901 0.5
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0444 0.5738 0.7203
Echinococcus multilocularis expressed conserved protein 0.0112 0.0794 0.08
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0901 0.0939
Brugia malayi proprotein convertase 2 0.046 0.5962 0.5962
Loa Loa (eye worm) hypothetical protein 0.0287 0.3396 0.3377
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0928 0.0928
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0173 0.1701 0.1701
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0141 0.1236 0.1906
Brugia malayi RNA binding protein 0.0076 0.0271 0.0271
Echinococcus granulosus tar DNA binding protein 0.0076 0.0271 0.0097
Schistosoma mansoni hypothetical protein 0.0141 0.1236 0.1236
Loa Loa (eye worm) hypothetical protein 0.0119 0.0901 0.0875
Brugia malayi neuroendocrine convertase 1 precursor 0.046 0.5962 0.5962
Loa Loa (eye worm) proprotein convertase 2 0.0173 0.1701 0.1677
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0029 0.0029
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1236 0.1906
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0271 0.0271
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0173 0.1701 0.2741
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1236 0.1906
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.3377 0.4146
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0271 0.0271
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0173 0.1701 0.2741
Brugia malayi celfurPC protein 0.059 0.7898 0.7898
Schistosoma mansoni furin-1 (S08 family) 0.0318 0.3861 0.3861
Trichomonas vaginalis hypothetical protein 0.0141 0.1236 0.1906
Schistosoma mansoni hypothetical protein 0.007 0.0176 0.0176
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1236 0.1906
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0173 0.1701 0.2741
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0271 0.0243
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0173 0.1701 0.2741
Trichomonas vaginalis conserved hypothetical protein 0.0141 0.1236 0.1906
Loa Loa (eye worm) RNA binding protein 0.0076 0.0271 0.0243
Loa Loa (eye worm) endoprotease bli-4 0.0731 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1659 0.192
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0271 0.0271
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.3377 0.3259
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0444 0.5738 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0271 0.0271
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0271 0.0243

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 37.6505 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 63.0957 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) 89.1251 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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