Detailed information for compound 1329180

Basic information

Technical information
  • TDR Targets ID: 1329180
  • Name: N-[4-(azepane-1-carbonyl)phenyl]-3-methoxyben zenesulfonamide
  • MW: 388.481 | Formula: C20H24N2O4S
  • H donors: 1 H acceptors: 3 LogP: 3.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)S(=O)(=O)Nc1ccc(cc1)C(=O)N1CCCCCC1
  • InChi: 1S/C20H24N2O4S/c1-26-18-7-6-8-19(15-18)27(24,25)21-17-11-9-16(10-12-17)20(23)22-13-4-2-3-5-14-22/h6-12,15,21H,2-5,13-14H2,1H3
  • InChiKey: RKUUFWNFWUYYCQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-(azepane-1-carbonyl)phenyl]-3-methoxy-benzenesulfonamide
  • N-[4-(1-azepanyl-oxomethyl)phenyl]-3-methoxybenzenesulfonamide
  • N-[4-(azepan-1-ylcarbonyl)phenyl]-3-methoxy-benzenesulfonamide
  • SMR000300283
  • AQ-750/42210667
  • ZINC00631111
  • MLS000693546
  • N-[4-(1-azepanylcarbonyl)phenyl]-3-methoxybenzenesulfonamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus pyruvate kinase 0.004 0.5488 0.5487
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.1295 0.1292
Loa Loa (eye worm) hypothetical protein 0.0028 0.3107 0.3105
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.5488 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0003 0.0003
Echinococcus granulosus pyruvate kinase 0.004 0.5488 0.5487
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0003 0.0003
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Plasmodium vivax pyruvate kinase, putative 0.004 0.5488 1
Echinococcus granulosus tar DNA binding protein 0.0063 1 1
Trypanosoma brucei pyruvate kinase 1 0.004 0.5488 1
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.5488 1
Echinococcus granulosus pyruvate kinase 0.0021 0.1658 0.1655
Schistosoma mansoni pyruvate kinase 0.004 0.5488 0.5487
Brugia malayi steroid hormone receptor 0.0012 0.0003 0.0003
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0003 0.0003
Giardia lamblia Pyruvate kinase 0.0021 0.1658 0.0866
Echinococcus granulosus pyruvate kinase 0.0021 0.1658 0.1655
Plasmodium falciparum pyruvate kinase 2 0.0021 0.1658 0.0866
Toxoplasma gondii pyruvate kinase PyKII 0.0021 0.1658 0.0866
Loa Loa (eye worm) RNA binding protein 0.0063 1 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.5488 0.5488
Loa Loa (eye worm) hypothetical protein 0.004 0.5488 0.5487
Loa Loa (eye worm) pyruvate kinase 0.004 0.5488 0.5487
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0003 0.0003
Giardia lamblia Pyruvate kinase 0.004 0.5488 1
Mycobacterium ulcerans pyruvate kinase 0.004 0.5488 1
Brugia malayi nuclear receptor NHR-88 0.0012 0.0003 0.0003
Brugia malayi TAR-binding protein 0.0063 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Brugia malayi ecdysteroid receptor 0.0012 0.0003 0.0003
Brugia malayi nuclear hormone receptor 0.0012 0.0003 0.0003
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.1295 0.5
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.5488 0.5488
Schistosoma mansoni pyruvate kinase 0.0021 0.1658 0.1655
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0003 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0003 0.0003
Trichomonas vaginalis pyruvate kinase, putative 0.004 0.5488 1
Schistosoma mansoni pyruvate kinase 0.004 0.5488 0.5487
Echinococcus multilocularis pyruvate kinase 0.004 0.5488 0.5487
Mycobacterium leprae Probable pyruvate kinase PykA 0.004 0.5488 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.5488 1
Leishmania major pyruvate kinase 0.004 0.5488 1
Echinococcus multilocularis tar DNA binding protein 0.0063 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.5488 1
Loa Loa (eye worm) pyruvate kinase-PB 0.0028 0.3107 0.3105
Echinococcus multilocularis pyruvate kinase 0.0021 0.1658 0.1655
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.1295 0.1292
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0003 0.0003
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.1295 0.1295
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0003 0.0003
Echinococcus multilocularis pyruvate kinase 0.0021 0.1658 0.1655
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.5488 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.1295 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0003 0.0003
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.1295 0.1292
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.5488 1
Schistosoma mansoni ap endonuclease 0.0019 0.1295 0.1292
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.5488 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0003 0.0003
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0003 0.0003
Echinococcus multilocularis pyruvate kinase 0.0032 0.383 0.3828
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0003 0.0003
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0003 0.0003
Loa Loa (eye worm) TAR-binding protein 0.0063 1 1
Entamoeba histolytica pyruvate kinase, putative 0.0028 0.3107 1
Schistosoma mansoni tar DNA-binding protein 0.0063 1 1
Echinococcus multilocularis pyruvate kinase 0.004 0.5488 0.5487
Leishmania major pyruvate kinase 0.004 0.5488 1
Echinococcus multilocularis pyruvate kinase 0.0021 0.1658 0.1655
Loa Loa (eye worm) pyruvate kinase 0.004 0.5488 0.5487
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0003 0.0003
Chlamydia trachomatis pyruvate kinase 0.004 0.5488 0.5
Echinococcus granulosus pyruvate kinase 0.0021 0.1658 0.1655
Plasmodium falciparum pyruvate kinase 0.004 0.5488 1
Plasmodium vivax pyruvate kinase 2, putative 0.0021 0.1658 0.0866
Brugia malayi RNA recognition motif domain containing protein 0.0063 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0003 0.0003
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.5488 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0003 0.0003
Loa Loa (eye worm) pyruvate kinase 0.004 0.5488 0.5487
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.004 0.5488 1
Schistosoma mansoni ap endonuclease 0.0019 0.1295 0.1292

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 22.3872 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 (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) 79.4328 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) 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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