Detailed information for compound 450817

Basic information

Technical information
  • TDR Targets ID: 450817
  • Name: 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(3,5-d ifluorobenzoyl)piperazin-2-one; formic acid
  • MW: 517.565 | Formula: C27H33F2N3O5
  • H donors: 1 H acceptors: 4 LogP: 3.81 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cc(F)cc(c1)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)OCCCN1CCCCCC1.OC=O
  • InChi: 1S/C26H31F2N3O3.CH2O2/c27-21-16-20(17-22(28)18-21)26(33)30-13-14-31(25(32)19-30)23-6-8-24(9-7-23)34-15-5-12-29-10-3-1-2-4-11-29;2-1-3/h6-9,16-18H,1-5,10-15,19H2;1H,(H,2,3)
  • InChiKey: MMRPNJJCBOGWTP-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[4-[3-(1-azepanyl)propoxy]phenyl]-4-[(3,5-difluorophenyl)-oxomethyl]-2-piperazinone; formic acid
  • 1-[4-[3-(azepan-1-yl)propoxy]phenyl]-4-(3,5-difluorophenyl)carbonyl-piperazin-2-one; methanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens histamine receptor H1 Starlite/ChEMBL References
Homo sapiens histamine receptor H3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858

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
Echinococcus granulosus neurogenic locus notch protein 4 0.0104 0.1084 0.3009
Echinococcus granulosus fibropellin Ia 0.0104 0.1084 0.3009
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Schistosoma mansoni notch 0.0104 0.1084 0.1843
Echinococcus multilocularis Mastin 0.0084 0.0711 0.1974
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.0711 0.1163
Onchocerca volvulus Slit protein homolog 0.0104 0.1084 0.1371
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0084 0.0711 0.1974
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0065 0.0374 0.5
Giardia lamblia High cysteine protein 0.0104 0.1084 0.5
Brugia malayi Trypsin family protein 0.035 0.5553 1
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0104 0.1084 0.1952
Schistosoma mansoni hypothetical protein 0.0104 0.1084 0.1843
Echinococcus granulosus laminin 0.0243 0.3603 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.0711 0.1281
Schistosoma mansoni cell polarity protein 0.0104 0.1084 0.1843
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.0711 0.1163
Brugia malayi Cadherin domain containing protein 0.0104 0.1084 0.1952
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.0711 0.1163
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Loa Loa (eye worm) Notch2 0.0104 0.1084 0.1952
Echinococcus multilocularis tissue type plasminogen activator 0.0065 0.0374 0.1038
Brugia malayi EGF-like domain containing protein 0.0104 0.1084 0.1952
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0084 0.0711 0.1281
Loa Loa (eye worm) notch protein 0.0104 0.1084 0.1952
Onchocerca volvulus 0.0084 0.0711 0.0651
Onchocerca volvulus 0.0084 0.0711 0.0651
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Onchocerca volvulus Neurogenic locus notch homolog 0.0104 0.1084 0.1371
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.0711 0.1163
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.0711 0.1163
Schistosoma mansoni hypothetical protein 0.0104 0.1084 0.1843
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.0711 0.1163
Brugia malayi Fibulin-1 precursor 0.0243 0.3603 0.6488
Echinococcus multilocularis neurogenic locus notch protein 4 0.0104 0.1084 0.3009
Brugia malayi Trypsin family protein 0.0084 0.0711 0.1281
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0243 0.3603 0.6441
Schistosoma mansoni hypothetical protein 0.0104 0.1084 0.1843
Echinococcus granulosus protein jagged 2 0.0104 0.1084 0.3009
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.0711 0.1163
Schistosoma mansoni hypothetical protein 0.0084 0.0711 0.1163
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Onchocerca volvulus 0.0104 0.1084 0.1371
Brugia malayi notch-like transmembrane receptor 0.0104 0.1084 0.1952
Schistosoma mansoni egf-like domain protein 0.0243 0.3603 0.6441
Schistosoma mansoni notch 0.0104 0.1084 0.1843
Echinococcus multilocularis neurogenic locus notch protein 0.0104 0.1084 0.3009
Echinococcus granulosus tissue type plasminogen activator 0.0065 0.0374 0.1038
Brugia malayi Calcium binding EGF domain containing protein 0.0104 0.1084 0.1952
Onchocerca volvulus 0.0084 0.0711 0.0651
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0243 0.3603 0.6488
Brugia malayi Cadherin domain containing protein 0.0104 0.1084 0.1952
Loa Loa (eye worm) hypothetical protein 0.0243 0.3603 0.6488
Echinococcus granulosus protein jagged 1 0.0104 0.1084 0.3009
Onchocerca volvulus 0.0104 0.1084 0.1371
Echinococcus multilocularis neurogenic locus protein delta 0.0104 0.1084 0.3009
Loa Loa (eye worm) hypothetical protein 0.0084 0.0711 0.1281
Loa Loa (eye worm) hypothetical protein 0.0065 0.0374 0.0674
Leishmania major hypothetical protein, conserved 0.0065 0.0374 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Brugia malayi Kringle domain containing protein 0.0065 0.0374 0.0674
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0084 0.0711 0.1974
Schistosoma mansoni slit 0.0104 0.1084 0.1843
Echinococcus multilocularis Tolloid protein 1 0.0243 0.3603 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.0711 0.1163
Schistosoma mansoni hypothetical protein 0.0084 0.0711 0.1163
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Toxoplasma gondii EGF family domain-containing protein 0.0104 0.1084 0.0738
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Brugia malayi EGF-like domain containing protein 0.0104 0.1084 0.1952
Brugia malayi Trypsin-like protease protein 5 0.0084 0.0711 0.1281
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Brugia malayi Calcium binding EGF domain containing protein 0.0104 0.1084 0.1952
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0084 0.0711 0.1163
Echinococcus granulosus slit 2 protein 0.0104 0.1084 0.3009
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.0711 0.1163
Brugia malayi EGF-like domain containing protein 0.0104 0.1084 0.1952
Onchocerca volvulus 0.0084 0.0711 0.0651
Toxoplasma gondii calcium binding egf domain-containing protein 0.0243 0.3603 0.3354
Loa Loa (eye worm) TK/ROR protein kinase 0.0065 0.0374 0.0674
Schistosoma mansoni hypothetical protein 0.0104 0.1084 0.1843
Schistosoma mansoni notch 0.0104 0.1084 0.1843
Echinococcus granulosus neurogenic locus notch protein 0.0104 0.1084 0.3009
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.0711 0.1163
Trypanosoma cruzi hypothetical protein, conserved 0.0065 0.0374 0.5
Loa Loa (eye worm) hypothetical protein 0.0243 0.3603 0.6488
Echinococcus multilocularis enteropeptidase 0.0084 0.0711 0.1974
Echinococcus multilocularis fibropellin Ia 0.0104 0.1084 0.3009
Brugia malayi EGF-like domain containing protein 0.0104 0.1084 0.1952
Schistosoma mansoni hypothetical protein 0.0065 0.0374 0.0547
Brugia malayi Delta serrate ligand family protein 0.0104 0.1084 0.1952
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.0711 0.1163
Schistosoma mansoni hypothetical protein 0.0104 0.1084 0.1843
Schistosoma mansoni laminin gamma-3 chain 0.0104 0.1084 0.1843
Brugia malayi Calcium binding EGF domain containing protein 0.0243 0.3603 0.6488
Loa Loa (eye worm) hypothetical protein 0.0084 0.0711 0.1281
Loa Loa (eye worm) hypothetical protein 0.0084 0.0711 0.1281
Echinococcus granulosus neural cadherin 0.0104 0.1084 0.3009
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0243 0.3603 0.6488
Echinococcus granulosus glycoprotein Antigen 5 0.0084 0.0711 0.1974
Echinococcus multilocularis laminin 0.0243 0.3603 1
Loa Loa (eye worm) hypothetical protein 0.0243 0.3603 0.6488
Onchocerca volvulus 0.0084 0.0711 0.0651
Brugia malayi Trypsin family protein 0.0084 0.0711 0.1281
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Onchocerca volvulus 0.0104 0.1084 0.1371
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0243 0.3603 0.6488
Schistosoma mansoni notch 0.0104 0.1084 0.1843
Echinococcus granulosus transmembrane protease serine 3 0.0084 0.0711 0.1974
Echinococcus granulosus delta-like protein 1 0.0104 0.1084 0.3009
Schistosoma mansoni notch 0.0104 0.1084 0.1843
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Onchocerca volvulus Arrow homolog 0.0243 0.3603 0.6235
Loa Loa (eye worm) hypothetical protein 0.035 0.5553 1
Schistosoma mansoni septate junction protein 0.0104 0.1084 0.1843
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.0711 0.1163
Echinococcus granulosus Mastin 0.0084 0.0711 0.1974
Echinococcus multilocularis neurogenic locus notch protein 0.0104 0.1084 0.3009
Echinococcus multilocularis protein jagged 1 0.0104 0.1084 0.3009
Brugia malayi Calcium binding EGF domain containing protein 0.0104 0.1084 0.1952
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0104 0.1084 0.1843
Onchocerca volvulus Putative cubilin 0.0104 0.1084 0.1371
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.035 0.5553 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Loa Loa (eye worm) hypothetical protein 0.0243 0.3603 0.6488
Loa Loa (eye worm) trypsin family protein 0.0084 0.0711 0.1281
Toxoplasma gondii calcium binding egf domain-containing protein 0.0243 0.3603 0.3354
Brugia malayi EGF-like domain containing protein 0.0104 0.1084 0.1952
Echinococcus multilocularis glycoprotein Antigen 5 0.0084 0.0711 0.1974
Echinococcus granulosus protein jagged 2 0.0104 0.1084 0.3009
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.0711 0.1163
Schistosoma mansoni hypothetical protein 0.0104 0.1084 0.1843
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.0711 0.1163
Loa Loa (eye worm) hypothetical protein 0.035 0.5553 1
Echinococcus multilocularis slit 2 protein 0.0104 0.1084 0.3009
Onchocerca volvulus 0.035 0.5553 1
Onchocerca volvulus 0.0266 0.4032 0.7063
Onchocerca volvulus 0.0104 0.1084 0.1371
Brugia malayi GCC2 and GCC3 family protein 0.0104 0.1084 0.1952
Brugia malayi EGF-like domain containing protein 0.0104 0.1084 0.1952
Mycobacterium ulcerans hypothetical protein 0.0084 0.0711 0.5
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0084 0.0711 0.1974
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0104 0.1084 0.1371
Brugia malayi EGF-like domain containing protein 0.0104 0.1084 0.1952
Echinococcus granulosus neurogenic locus notch protein 0.0104 0.1084 0.3009
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Brugia malayi Muscle positioning protein 4 0.0104 0.1084 0.1952
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Plasmodium falciparum cysteine repeat modular protein 1 0.0065 0.0374 0.5
Schistosoma mansoni hypothetical protein 0.0104 0.1084 0.1843
Echinococcus granulosus notch 0.0104 0.1084 0.3009
Echinococcus granulosus Tolloid protein 1 0.0243 0.3603 1
Loa Loa (eye worm) hypothetical protein 0.0243 0.3603 0.6488
Brugia malayi hypothetical protein 0.0084 0.0711 0.1281
Echinococcus multilocularis protein jagged 1 0.0104 0.1084 0.3009
Onchocerca volvulus 0.0104 0.1084 0.1371
Toxoplasma gondii PAN domain-containing protein 0.0595 1 1
Echinococcus granulosus enteropeptidase 0.0084 0.0711 0.1974
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Loa Loa (eye worm) hypothetical protein 0.0084 0.0711 0.1281
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0243 0.3603 0.6488
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.0711 0.1163
Echinococcus granulosus neurogenic locus protein delta 0.0104 0.1084 0.3009
Echinococcus granulosus protein jagged 1 0.0104 0.1084 0.3009
Echinococcus multilocularis neural cadherin 0.0104 0.1084 0.3009
Echinococcus multilocularis fibrillin 1 0.0243 0.3603 1
Echinococcus multilocularis neurogenic locus protein delta 0.0104 0.1084 0.3009
Loa Loa (eye worm) hypothetical protein 0.0104 0.1084 0.1952
Echinococcus multilocularis protein jagged 2 0.0104 0.1084 0.3009
Echinococcus multilocularis fat cadherin tumor suppressor 0.0104 0.1084 0.3009
Echinococcus multilocularis notch 0.0104 0.1084 0.3009
Schistosoma mansoni notch 0.0104 0.1084 0.1843
Brugia malayi Protein kinase domain containing protein 0.0065 0.0374 0.0674
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0084 0.0711 0.1974
Schistosoma mansoni cercarial elastase (S01 family) 0.0084 0.0711 0.1163
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.035 0.5553 1
Echinococcus multilocularis transmembrane protease serine 3 0.0084 0.0711 0.1974
Brugia malayi Trypsin family protein 0.0084 0.0711 0.1281

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = -4.9 Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells ChEMBL. 18052318
Ki (functional) = -8.3 Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding ChEMBL. 18052318
Ki (functional) < -5.6 Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization ChEMBL. 18052318
Log D = 0.24 Partition coefficient, log D of the compound at pH 7.4 ChEMBL. 18052318
Log IC50 (binding) = 4.9 Displacement of [3H]dofetilide from hERG expressed in CHOK1 cells ChEMBL. 18052318
Log Ki (functional) Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization ChEMBL. 18052318
Log Ki (functional) Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization ChEMBL. 18052318
Log Ki (functional) 0 Antagonist activity at human recombinant adrenergic alpha 1A receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization ChEMBL. 18052318
Log Ki (functional) 0 Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization ChEMBL. 18052318
Log Ki (functional) < 5.6 Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization ChEMBL. 18052318
Log Ki (functional) = 8.3 Antagonist activity at human histamine H3 receptor expressed in CHO cells assessed as reduction of histamine-induced [35S]GTPgammaS binding ChEMBL. 18052318

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

1 literature reference was collected for this gene.

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