Detailed information for compound 1422713

Basic information

Technical information
  • TDR Targets ID: 1422713
  • Name: 1-[4-(azepan-1-yl)piperidin-1-yl]-2-(4-methyl phenoxy)ethanone
  • MW: 330.464 | Formula: C20H30N2O2
  • H donors: 0 H acceptors: 1 LogP: 3.58 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC(CC1)N1CCCCCC1)COc1ccc(cc1)C
  • InChi: 1S/C20H30N2O2/c1-17-6-8-19(9-7-17)24-16-20(23)22-14-10-18(11-15-22)21-12-4-2-3-5-13-21/h6-9,18H,2-5,10-16H2,1H3
  • InChiKey: PMDNDGJFOFHLCJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[4-(azepan-1-yl)-1-piperidyl]-2-(4-methylphenoxy)ethanone
  • 1-[4-(1-azepanyl)-1-piperidinyl]-2-(4-methylphenoxy)ethanone
  • SMR000034781
  • MLS000037570
  • ChemDiv2_001174
  • EU-0015200
  • STK171266

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus 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 guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis jumonji 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
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
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 guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, 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
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
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) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0029 0.0302 0.0302
Echinococcus multilocularis GPCR, family 2 0.0029 0.0302 0.0302
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1938 0.1938
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.004 0.0193
Loa Loa (eye worm) hypothetical protein 0.0025 0.004 0.0064
Plasmodium falciparum phd finger protein, putative 0.0035 0.0692 0.3295
Schistosoma mansoni hypothetical protein 0.0029 0.0302 0.0302
Echinococcus granulosus GPCR family 2 0.0029 0.0302 0.0302
Leishmania major hypothetical protein, conserved 0.0033 0.0539 0.4401
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0058 0.2101 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0692 0.3295
Brugia malayi Probable ClpP-like protease 0.0058 0.2101 0.3323
Schistosoma mansoni hypothetical protein 0.0063 0.2391 0.2391
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0692 0.0692
Loa Loa (eye worm) TAR-binding protein 0.0126 0.6322 1
Schistosoma mansoni hypothetical protein 0.0185 1 1
Loa Loa (eye worm) RNA binding protein 0.0126 0.6322 1
Toxoplasma gondii Erv1 / Alr family protein 0.0033 0.0539 0.2567
Brugia malayi latrophilin 2 splice variant baaae 0.0063 0.2391 0.3782
Onchocerca volvulus Alhambra homolog 0.0035 0.0692 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0058 0.2101 0.2101
Brugia malayi Bromodomain containing protein 0.0035 0.0692 0.1095
Brugia malayi hypothetical protein 0.0025 0.004 0.0064
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0692 0.0692
Loa Loa (eye worm) hepatopoietin HPO2 0.0033 0.0539 0.0853
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0044 0.1225 0.1225
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.004 0.075
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0058 0.2101 0.5
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0033 0.0539 0.0539
Brugia malayi Calcitonin receptor-like protein seb-1 0.0091 0.4191 0.6629
Loa Loa (eye worm) latrophilin receptor protein 2 0.0029 0.0302 0.0478
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0029 0.0302 0.0302
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0058 0.2101 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0044 0.1225 0.1225
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0058 0.2101 0.2101
Echinococcus multilocularis peptidase Clp (S14 family) 0.0038 0.0861 0.0861
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0024 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0126 0.6322 0.6322
Schistosoma mansoni hypothetical protein 0.0029 0.0302 0.0302
Loa Loa (eye worm) hypothetical protein 0.0058 0.2101 0.3323
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0024 0 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0038 0.0861 0.0861
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0058 0.2101 1
Loa Loa (eye worm) hypothetical protein 0.006 0.2257 0.357
Giardia lamblia PHD finger protein 15 0.0035 0.0692 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.155 0.155
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0033 0.0539 0.0539
Loa Loa (eye worm) hypothetical protein 0.0029 0.0302 0.0478
Loa Loa (eye worm) hypothetical protein 0.0035 0.0692 0.1095
Schistosoma mansoni tar DNA-binding protein 0.0126 0.6322 0.6322
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0038 0.0861 0.7027
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0033 0.0539 1
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0692 0.1095
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0692 0.3295
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.155 0.155
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.004 0.0193
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0044 0.1225 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0058 0.2101 1
Brugia malayi RNA binding protein 0.0126 0.6322 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.2391 0.3782
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1153 0.1153
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1938 0.3066
Toxoplasma gondii Erv1 / Alr family protein 0.0033 0.0539 0.2567
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0058 0.2101 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.5675 0.5675
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0024 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1938 0.1938
Echinococcus granulosus peregrin 0.0035 0.0692 0.0692
Schistosoma mansoni hypothetical protein 0.0029 0.0302 0.0302
Schistosoma mansoni aldehyde dehydrogenase 0.0044 0.1225 0.1225
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.6322 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0058 0.2101 1
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0033 0.0539 0.2567
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.1153 0.1153
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.1153 0.1153
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0044 0.1225 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0058 0.2101 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0044 0.1225 0.5832
Brugia malayi Latrophilin receptor protein 2 0.0029 0.0302 0.0478
Echinococcus multilocularis tar DNA binding protein 0.0126 0.6322 0.6322
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.5675 0.5675
Schistosoma mansoni peptidase Clp (S14 family) 0.0058 0.2101 0.2101
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.004 0.075
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0692 0.3295
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0029 0.0302 0.0478
Schistosoma mansoni tar DNA-binding protein 0.0126 0.6322 0.6322
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0038 0.0861 0.7027
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.6322 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.1153 0.1153
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0029 0.0302 0.0302
Echinococcus multilocularis peregrin 0.0035 0.0692 0.0692
Schistosoma mansoni hypothetical protein 0.0035 0.0692 0.0692
Brugia malayi Augmenter of liver regeneration 0.0033 0.0539 0.0853
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0091 0.4191 0.6629
Schistosoma mansoni jumonji domain containing protein 0.0092 0.4201 0.4201
Brugia malayi PHD-finger family protein 0.0035 0.0692 0.1095
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0033 0.0539 0.2567
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.004 0.0193
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0029 0.0302 0.0302
Echinococcus granulosus tar DNA binding protein 0.0126 0.6322 0.6322
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1938 0.1938
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0033 0.0539 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0058 0.2101 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1938 0.1938
Schistosoma mansoni aldehyde dehydrogenase 0.0044 0.1225 0.1225
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0024 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1938 0.1938
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.004 0.0193
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.3024 0.4784
Echinococcus multilocularis geminin 0.0185 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0091 0.4191 0.6629
Leishmania major hypothetical protein, conserved 0.0025 0.004 0.033
Brugia malayi jmjC domain containing protein 0.0115 0.5675 0.8977
Schistosoma mansoni tar DNA-binding protein 0.0126 0.6322 0.6322
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0058 0.2101 0.5
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0033 0.0539 1
Brugia malayi jmjC domain containing protein 0.0043 0.1153 0.1824
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1938 0.1938
Schistosoma mansoni tar DNA-binding protein 0.0126 0.6322 0.6322
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0029 0.0302 0.0302
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0692 0.0692
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.1153 0.1824
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1938 0.1938
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0058 0.2101 1
Loa Loa (eye worm) hypothetical protein 0.0091 0.4191 0.6629
Schistosoma mansoni hypothetical protein 0.0185 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.004 0.075
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0033 0.0539 1
Brugia malayi TAR-binding protein 0.0126 0.6322 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1938 0.3066

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 um PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)] ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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