Detailed information for compound 1490408

Basic information

Technical information
  • TDR Targets ID: 1490408
  • Name: (2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl) methyl]piperazin-1-yl]methanone
  • MW: 388.433 | Formula: C21H25FN2O4
  • H donors: 0 H acceptors: 1 LogP: 2.7 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(=O)c1ccccc1F
  • InChi: 1S/C21H25FN2O4/c1-26-18-9-8-15(19(27-2)20(18)28-3)14-23-10-12-24(13-11-23)21(25)16-6-4-5-7-17(16)22/h4-9H,10-14H2,1-3H3
  • InChiKey: YFAREUPXSHTBLX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]-1-piperazinyl]methanone
  • (2-fluorophenyl)-[4-(2,3,4-trimethoxybenzyl)piperazin-1-yl]methanone
  • Oprea1_341295
  • ST5008970
  • Oprea1_609499
  • (2-Fluoro-phenyl)-[4-(2,3,4-trimethoxy-benzyl)-piperazin-1-yl]-methanone
  • BAS 01376027
  • 1-(2-fluorobenzoyl)-4-(2,3,4-trimethoxybenzyl)piperazine
  • MLS001143904
  • SMR000473343
  • EU-0046832

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A 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) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.5639 1 1
Entamoeba histolytica fatty acid elongase, putative 0.0732 0.1205 1
Brugia malayi prolyl oligopeptidase family protein 0.0341 0.0504 0.0592
Brugia malayi prolyl oligopeptidase family protein 0.1628 0.2811 0.3961
Echinococcus granulosus prolyl endopeptidase 0.0341 0.0504 0.0592
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.5639 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.1628 0.2811 1
Entamoeba histolytica fatty acid elongase, putative 0.0732 0.1205 1
Entamoeba histolytica fatty acid elongase, putative 0.0732 0.1205 1
Loa Loa (eye worm) prolyl oligopeptidase 0.3935 0.6946 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.1628 0.2811 0.3961
Brugia malayi prolyl oligopeptidase family protein 0.3935 0.6946 1
Loa Loa (eye worm) hypothetical protein 0.0522 0.0827 0.119
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.1448 0.2488 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.1628 0.2811 0.3998
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.5639 1 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0341 0.0504 0.065
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0341 0.0504 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0341 0.0504 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0341 0.0504 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0341 0.0504 0.0592
Echinococcus multilocularis acylamino acid releasing enzyme 0.0341 0.0504 0.0592
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.1628 0.2811 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0341 0.0504 0.065
Giardia lamblia Alanyl dipeptidyl peptidase 0.0341 0.0504 0.5
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.5639 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0341 0.0504 0.065
Loa Loa (eye worm) hypothetical protein 0.0341 0.0504 0.0725
Loa Loa (eye worm) prolyl oligopeptidase 0.0341 0.0504 0.0725
Trichomonas vaginalis conserved hypothetical protein 0.0341 0.0504 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.1628 0.2811 0.3961
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.1628 0.2811 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0341 0.0504 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.3935 0.6946 1
Entamoeba histolytica fatty acid elongase, putative 0.0732 0.1205 1
Echinococcus granulosus acylamino acid releasing enzyme 0.0341 0.0504 0.0592
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.5639 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.3935 0.6946 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.1628 0.2811 1
Echinococcus multilocularis prolyl endopeptidase 0.0341 0.0504 0.0592
Brugia malayi hypothetical protein 0.1107 0.1876 0.2596
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.5639 1 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0022 0.0032
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.3935 0.6946 1
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.5639 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0341 0.0504 0.065
Loa Loa (eye worm) hypothetical protein 0.0341 0.0504 0.0725
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.3935 0.6946 1
Entamoeba histolytica fatty acid elongase, putative 0.0732 0.1205 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.1628 0.2811 1
Loa Loa (eye worm) hypothetical protein 0.1107 0.1876 0.2701
Brugia malayi prolyl oligopeptidase family protein 0.0341 0.0504 0.0592

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.7783 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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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