Detailed information for compound 1429935

Basic information

Technical information
  • TDR Targets ID: 1429935
  • Name: (3,4-dimethylpiperazin-1-yl)-[4-[1-(pyridin-2 -ylmethyl)piperidin-4-yl]oxyphenyl]methanone
  • MW: 408.536 | Formula: C24H32N4O2
  • H donors: 0 H acceptors: 2 LogP: 2.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1C)C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
  • InChi: 1S/C24H32N4O2/c1-19-17-28(16-15-26(19)2)24(29)20-6-8-22(9-7-20)30-23-10-13-27(14-11-23)18-21-5-3-4-12-25-21/h3-9,12,19,23H,10-11,13-18H2,1-2H3
  • InChiKey: MQGQBGAMGWLVRQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3,4-dimethylpiperazin-1-yl)-[4-[[1-(2-pyridylmethyl)-4-piperidyl]oxy]phenyl]methanone
  • (3,4-dimethyl-1-piperazinyl)-[4-[[1-(2-pyridylmethyl)-4-piperidinyl]oxy]phenyl]methanone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
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
Echinococcus granulosus Transcription factor JmjC domain containing 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
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative 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
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 expressed protein 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
Loa Loa (eye worm) jmjC domain-containing protein 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
Brugia malayi jmjC domain containing 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 mansoni jumonji domain containing protein 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
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 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Plasmodium yoelii hypothetical 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 ulcerans hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0235 0.0236
Brugia malayi Steroid receptor seven-up type 2 0.0277 0.9963 1
Brugia malayi Nuclear hormone receptor-like 1 0.0277 0.9963 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1247 0.1252
Loa Loa (eye worm) hypothetical protein 0.0277 0.9963 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0277 0.9963 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0277 0.9963 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Onchocerca volvulus 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0277 0.9963 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0146 0.4388 0.4404
Loa Loa (eye worm) hypothetical protein 0.0146 0.4388 0.4404
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0277 0.9963 1
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.4388 0.4404
Echinococcus granulosus ecdysone induced protein 78C 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.4388 0.4404
Brugia malayi hypothetical protein 0.0131 0.3719 0.3733
Schistosoma mansoni coup transcription factor 0.0277 0.9963 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0277 0.9963 1
Schistosoma mansoni zinc finger protein 0.0131 0.3719 0.3733
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2054 0.2062
Echinococcus granulosus thyroid hormone receptor alpha 0.0131 0.3719 0.3733
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0277 0.9963 1
Brugia malayi hypothetical protein 0.0131 0.3719 0.3733
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0146 0.4388 0.4404
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0277 0.9963 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0277 0.9963 1
Brugia malayi Nuclear hormone receptor E75 0.0131 0.3719 0.3733
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0131 0.3719 0.3733
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0277 0.9963 1
Brugia malayi Nuclear hormone receptor-like 1 0.0146 0.4388 0.4404
Brugia malayi tailless protein 0.0131 0.3719 0.3733
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Loa Loa (eye worm) DR-78 0.0131 0.3719 0.3733
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Onchocerca volvulus Protein ultraspiracle homolog 0.0277 0.9963 1
Brugia malayi steroid hormone receptor 0.0277 0.9963 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0131 0.3719 0.3733
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0131 0.3719 0.3733
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0277 0.9963 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0131 0.3719 0.3733
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Echinococcus granulosus Nuclear hormone receptor HR96 0.0131 0.3719 0.3733
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0277 0.9963 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0131 0.3719 0.3733
Brugia malayi nuclear receptor NHR-88 0.0277 0.9963 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Onchocerca volvulus 0.0131 0.3719 0.3733
Schistosoma mansoni nuclear hormone receptor 0.0277 0.9963 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0131 0.3719 0.3733
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0277 0.9963 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0277 0.9963 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0277 0.9963 1
Brugia malayi orphan nuclear receptor NR2E1 0.0131 0.3719 0.3733
Brugia malayi nuclear hormone receptor 0.0277 0.9963 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Loa Loa (eye worm) nuclear receptor NHR-67 0.0131 0.3719 0.3733
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0277 0.9963 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0277 0.9963 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0131 0.3719 0.3733
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0277 0.9963 1
Schistosoma mansoni RAR-like nuclear receptor 0.0277 0.9963 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0131 0.3719 0.3733
Brugia malayi Nuclear hormone receptor-like 1 0.0146 0.4388 0.4404
Brugia malayi conserved hypotetical protein 0.0131 0.3719 0.3733
Brugia malayi hypothetical protein 0.0146 0.4388 0.4404
Loa Loa (eye worm) steroid hormone receptor 0.0277 0.9963 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0277 0.9963 1
Schistosoma mansoni nuclear receptor 0.0131 0.3719 0.3733
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.3066 0.3077
Schistosoma mansoni thyroid hormone receptor 0.0277 0.9963 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0277 0.9963 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0277 0.9963 1
Brugia malayi nuclear hormone receptor 0.0131 0.3719 0.3733
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0277 0.9963 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0277 0.9963 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Echinococcus granulosus nuclear receptor nhr 48 0.0131 0.3719 0.3733
Loa Loa (eye worm) hypothetical protein 0.0277 0.9963 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0277 0.9963 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0277 0.9963 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.4388 0.4404
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0277 0.9963 1
Brugia malayi nuclear receptor NHR-67 0.0131 0.3719 0.3733
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0146 0.4388 0.4404
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0131 0.3719 0.3733
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0146 0.4388 0.4404
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0277 0.9963 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0277 0.9963 1
Brugia malayi nuclear receptor RXR 0.0146 0.4388 0.4404
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0131 0.3719 0.3733
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0131 0.3719 0.3733
Loa Loa (eye worm) hypothetical protein 0.0277 0.9963 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0277 0.9963 1
Brugia malayi Nuclear hormone receptor E75 0.0131 0.3719 0.3733
Brugia malayi ecdysteroid receptor 0.0277 0.9963 1
Brugia malayi hypothetical protein 0.0146 0.4388 0.4404
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0277 0.9963 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0131 0.3719 0.3733
Echinococcus multilocularis FTZ F1 alpha 0.0277 0.9963 1
Schistosoma mansoni nuclear hormone receptor 0.0131 0.3719 0.3733
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0277 0.9963 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0277 0.9963 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0131 0.3719 0.3733
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0277 0.9963 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0146 0.4388 0.4404
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0277 0.9963 1
Schistosoma mansoni nuclear hormone receptor 0.0131 0.3719 0.3733
Brugia malayi jmjC domain containing protein 0.0115 0.3066 0.3077
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Schistosoma mansoni nuclear receptor 0.0131 0.3719 0.3733
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Echinococcus granulosus FTZ F1 alpha 0.0277 0.9963 1
Brugia malayi ecdysone receptor 0.0131 0.3719 0.3733
Brugia malayi nuclear receptor RXR 0.0131 0.3719 0.3733
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0131 0.3719 0.3733
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0277 0.9963 1
Schistosoma mansoni nuclear receptor nhr-48 0.0131 0.3719 0.3733
Onchocerca volvulus 0.0131 0.3719 0.3733
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0131 0.3719 0.3733
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0277 0.9963 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0277 0.9963 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0277 0.9963 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.4388 0.4404
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.3066 0.3077
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0131 0.3719 0.3733
Loa Loa (eye worm) hypothetical protein 0.0131 0.3719 0.3733
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0277 0.9963 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0131 0.3719 0.3733
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0131 0.3719 0.3733
Loa Loa (eye worm) hypothetical protein 0.0277 0.9963 1
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.072 0.0723
Echinococcus multilocularis ecdysone induced protein 78C 0.0277 0.9963 1
Loa Loa (eye worm) nuclear hormone receptor 0.0131 0.3719 0.3733
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0235 0.0236
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0277 0.9963 1
Schistosoma mansoni thyroid hormone receptor 0.0277 0.9963 1
Schistosoma mansoni retinoic acid receptor RXR 0.0277 0.9963 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.122 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) 10 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) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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

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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