Detailed information for compound 1352849

Basic information

Technical information
  • TDR Targets ID: 1352849
  • Name: 1-[4-[4-[(4-methylphenyl)methylamino]phenyl]p iperazin-1-yl]ethanone
  • MW: 323.432 | Formula: C20H25N3O
  • H donors: 1 H acceptors: 1 LogP: 3.16 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)CNc1ccc(cc1)N1CCN(CC1)C(=O)C
  • InChi: 1S/C20H25N3O/c1-16-3-5-18(6-4-16)15-21-19-7-9-20(10-8-19)23-13-11-22(12-14-23)17(2)24/h3-10,21H,11-15H2,1-2H3
  • InChiKey: WHSMJXZOCVNHPH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-[4-[(4-methylphenyl)methylamino]phenyl]-1-piperazinyl]ethanone
  • 1-[4-[4-[(4-methylbenzyl)amino]phenyl]piperazin-1-yl]ethanone
  • BAS 07021448
  • 1-{4-[4-(4-Methyl-benzylamino)-phenyl]-piperazin-1-yl}-ethanone
  • MLS000034475
  • ZINC00505546
  • SMR000014155
  • AN-465/41673086

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 vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Homo sapiens arachidonate 12-lipoxygenase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 12-lipoxygenase 663 aa 662 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni rab6-interacting 0.0071 0.0218 0.0258
Trichomonas vaginalis glutaminase, putative 0.033 0.3005 1
Loa Loa (eye worm) hypothetical protein 0.0303 0.2715 0.9033
Mycobacterium ulcerans glutaminase 0.033 0.3005 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.1568 0.5218
Schistosoma mansoni lipoxygenase 0.0276 0.242 0.2871
Trichomonas vaginalis set domain proteins, putative 0.0286 0.253 0.842
Brugia malayi Pre-SET motif family protein 0.0251 0.2156 0.7175
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1568 0.1568
Echinococcus granulosus carboxylesterase 5A 0.0303 0.2715 0.3221
Schistosoma mansoni survival motor neuron protein 0.0058 0.0076 0.009
Schistosoma mansoni hypothetical protein 0.0058 0.0076 0.009
Echinococcus multilocularis lipoxygenase domain containing protein 0.0071 0.0218 0.0218
Plasmodium falciparum LCCL domain-containing protein 0.0071 0.0218 0.5
Brugia malayi hypothetical protein 0.0071 0.0218 0.0725
Echinococcus granulosus acetylcholinesterase 0.0303 0.2715 0.3221
Onchocerca volvulus 0.0071 0.0218 0.0861
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0076 0.0252
Onchocerca volvulus 0.0058 0.0076 0.0299
Brugia malayi Doublecortin family protein 0.0071 0.0218 0.0725
Echinococcus multilocularis acetylcholinesterase 0.0303 0.2715 0.2715
Schistosoma mansoni alpha-glucosidase 0.0169 0.1273 0.151
Echinococcus multilocularis RUN 0.0071 0.0218 0.0218
Loa Loa (eye worm) glutaminase 2 0.033 0.3005 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.2525 0.8403
Plasmodium vivax multidomain scavenger receptor, putative 0.0071 0.0218 0.5
Brugia malayi hypothetical protein 0.0286 0.2525 0.8403
Echinococcus granulosus acetylcholinesterase 0.0303 0.2715 0.3221
Loa Loa (eye worm) hypothetical protein 0.0071 0.0218 0.0725
Echinococcus multilocularis lipoxygenase domain containing protein 0.0071 0.0218 0.0218
Schistosoma mansoni loxhd1 0.0071 0.0218 0.0258
Brugia malayi hypothetical protein 0.0071 0.0218 0.0725
Onchocerca volvulus 0.0071 0.0218 0.0861
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.1568 0.1568
Schistosoma mansoni polycystin 1-related 0.0071 0.0218 0.0258
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0276 0.242 0.2871
Echinococcus multilocularis acetylcholinesterase 0.0303 0.2715 0.2715
Schistosoma mansoni glutaminase 0.033 0.3005 0.3566
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8428 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8428 1
Echinococcus granulosus Polycystic kidney disease protein 0.0071 0.0218 0.0258
Echinococcus multilocularis carboxylesterase 5A 0.0303 0.2715 0.2715
Brugia malayi glutaminase DH11.1 0.033 0.3005 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.1568 0.5218
Onchocerca volvulus 0.0114 0.0674 0.2665
Echinococcus granulosus lipoxygenase domain containing protein 0.0071 0.0218 0.0258
Echinococcus granulosus lipoxygenase domain containing protein 0.0071 0.0218 0.0258
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.1568 0.1861
Echinococcus multilocularis Polycystic kidney disease protein 0.0071 0.0218 0.0218
Brugia malayi Carboxylesterase family protein 0.0303 0.2715 0.9033
Echinococcus granulosus RUN 0.0071 0.0218 0.0258
Loa Loa (eye worm) carboxylesterase 0.0303 0.2715 0.9033
Schistosoma mansoni rab6-interacting 0.0071 0.0218 0.0258
Loa Loa (eye worm) acetylcholinesterase 1 0.0303 0.2715 0.9033
Schistosoma mansoni lipoxygenase 0.0147 0.1034 0.1227
Loa Loa (eye worm) hypothetical protein 0.0303 0.2715 0.9033
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2156 0.7175
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2525 0.2525
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2441 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0276 0.242 0.242
Schistosoma mansoni hypothetical protein 0.0071 0.0218 0.0258
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8428 0.8428
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2525 0.2996
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0303 0.2715 0.3221
Loa Loa (eye worm) hypothetical protein 0.0071 0.0218 0.0725
Schistosoma mansoni alpha-glucosidase 0.0169 0.1273 0.151
Loa Loa (eye worm) glutaminase 0.033 0.3005 1
Onchocerca volvulus 0.0286 0.253 1
Brugia malayi Carboxylesterase family protein 0.0303 0.2715 0.9033
Loa Loa (eye worm) doublecortin family protein 0.0071 0.0218 0.0725

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 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) 1.122 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 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) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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 (binding) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) = 19.8003 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) [Related pubchem assays: 2584 (qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data), 1452 (primary qHTS assay for 12hLO), 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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 Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 112.2018 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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