Detailed information for compound 1312543

Basic information

Technical information
  • TDR Targets ID: 1312543
  • Name: 1-Azepan-1-yl-2-benzenesulfonyl-ethanone
  • MW: 281.371 | Formula: C14H19NO3S
  • H donors: 0 H acceptors: 3 LogP: 1.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCCCC1)CS(=O)(=O)c1ccccc1
  • InChi: 1S/C14H19NO3S/c16-14(15-10-6-1-2-7-11-15)12-19(17,18)13-8-4-3-5-9-13/h3-5,8-9H,1-2,6-7,10-12H2
  • InChiKey: WQVBNJTZWGRYDJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • BAS 06982813
  • SDCCGMLS-0038948.P002
  • 1-[(phenylsulfonyl)acetyl]azepane
  • MLS000063173
  • SMR000074666
  • STK205546
  • ZINC00386131
  • AP-853/42161397

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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Loa Loa (eye worm) hypothetical protein 0.0061 0.0255 0.1517
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0024 0.5
Brugia malayi RNA binding protein 0.0125 0.0662 0.3941
Schistosoma mansoni gabp alpha 0.0071 0.032 0.138
Echinococcus multilocularis GA binding protein alpha chain 0.0071 0.032 0.032
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0387 0.232 0.232
Brugia malayi hypothetical protein 0.0024 0.0024 0.014
Mycobacterium leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR 0.1496 0.9352 0.5
Echinococcus multilocularis tar DNA binding protein 0.0125 0.0662 0.0662
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0181 0.1017 0.6059
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0181 0.1017 0.4383
Onchocerca volvulus 0.015 0.0818 0.8246
Echinococcus multilocularis Dipeptidyl peptidase 9 0.006 0.0246 0.0246
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.0885 0.3814
Echinococcus granulosus GA binding protein alpha chain 0.0071 0.032 0.138
Schistosoma mansoni ets-related 0.0216 0.124 0.5346
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.0662 0.3941
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.006 0.0246 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0181 0.1017 0.4383
Loa Loa (eye worm) RNA binding protein 0.0125 0.0662 0.3941
Loa Loa (eye worm) hypothetical protein 0.015 0.0818 0.4874
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.006 0.0246 0.1061
Entamoeba histolytica hypothetical protein 0.0036 0.0096 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0094 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0203 0.1209
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0094 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0177 0.0992 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0094 0.9749
Schistosoma mansoni alpha glucosidase 0.0036 0.0094 0.0405
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0177 0.0992 0.4277
Entamoeba histolytica hypothetical protein 0.0036 0.0096 1
Schistosoma mansoni hypothetical protein 0.0058 0.0238 0.1024
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.006 0.0246 1
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0024 0.0956
Echinococcus multilocularis tumor protein p63 0.0333 0.1981 0.1981
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0096 0.0415
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0094 1
Loa Loa (eye worm) transcription factor SMAD2 0.0235 0.136 0.81
Brugia malayi Ets-domain containing protein 0.0071 0.032 0.1907
Mycobacterium ulcerans TetR family transcriptional regulator 0.1496 0.9352 0.5
Mycobacterium ulcerans transcriptional regulator 0.1496 0.9352 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0387 0.232 1
Trypanosoma brucei glucosidase, putative 0.0036 0.0094 0.3159
Loa Loa (eye worm) hypothetical protein 0.0049 0.0177 0.1057
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0177 0.0992 0.4277
Onchocerca volvulus 0.0093 0.0456 0.4599
Schistosoma mansoni alpha-glucosidase 0.0138 0.0743 0.3204
Brugia malayi hypothetical protein 0.0046 0.0157 0.0936
Brugia malayi prolyl oligopeptidase family protein 0.0177 0.0992 0.5911
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0181 0.1017 0.1017
Mycobacterium ulcerans AcrR family transcriptional regulator 0.1496 0.9352 0.5
Onchocerca volvulus 0.0049 0.0177 0.1789
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.0885 0.0885
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.1496 0.9352 0.5
Schistosoma mansoni alpha-glucosidase 0.0138 0.0743 0.3204
Brugia malayi Ets-domain containing protein 0.0071 0.032 0.1907
Schistosoma mansoni hypothetical protein 0.0036 0.0097 0.0418
Echinococcus granulosus tumor protein p63 0.0333 0.1981 0.8538
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0181 0.1017 0.6059
Brugia malayi Fli-1 protein 0.0216 0.124 0.7389
Loa Loa (eye worm) fli-1 protein 0.0216 0.124 0.7389
Brugia malayi hypothetical protein 0.0036 0.0096 0.0573
Giardia lamblia Thymus-specific serine protease precursor 0.0021 0 0.5
Schistosoma mansoni survival motor neuron protein 0.0058 0.0238 0.1024
Schistosoma mansoni tar DNA-binding protein 0.0125 0.0662 0.2851
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0024 0.0956
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0094 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0181 0.1017 0.1017
Brugia malayi TAR-binding protein 0.0125 0.0662 0.3941
Loa Loa (eye worm) hypothetical protein 0.0036 0.0097 0.0578
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0024 0.5
Brugia malayi hypothetical protein 0.0286 0.1679 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0094 1
Brugia malayi hypothetical protein 0.015 0.0818 0.4874
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0203 0.1209
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0094 1
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0094 0.3159
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.0885 0.5272
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0024 0.0956
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0181 0.1017 0.4383
Onchocerca volvulus 0.0058 0.0238 0.2394
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.0662 0.3941
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0177 0.0765
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0094 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0094 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0094 0.0559
Giardia lamblia Serine peptidase, putative 0.0021 0 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1679 0.7235
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.006 0.0246 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.0662 0.2851
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0094 0.9749
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0094 0.0559
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1679 0.1679
Loa Loa (eye worm) hypothetical protein 0.0046 0.0157 0.0936
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0203 0.1209
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0071 0.032 0.1907
Entamoeba histolytica hypothetical protein 0.0036 0.0096 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0177 0.0992 0.0992
Loa Loa (eye worm) hypothetical protein 0.0024 0.0024 0.014
Schistosoma mansoni hypothetical protein 0.0036 0.0096 0.0415
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0181 0.1017 0.4383
Loa Loa (eye worm) hypothetical protein 0.0286 0.1679 1
Entamoeba histolytica hypothetical protein 0.0036 0.0096 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0235 0.136 0.81
Echinococcus granulosus tar DNA binding protein 0.0125 0.0662 0.2851
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0094 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0181 0.1017 0.4383
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0094 0.3813
Schistosoma mansoni tar DNA-binding protein 0.0125 0.0662 0.2851
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.006 0.0246 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0024 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.006 0.0246 1
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0097 0.0578
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.006 0.0246 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0096 0.0096
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.0885 0.5272
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0094 0.0094
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0238 0.1415
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0094 0.3813
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.0885 0.0885
Echinococcus granulosus Dipeptidyl peptidase 9 0.006 0.0246 0.1061
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0094 0.3813
Loa Loa (eye worm) hypothetical protein 0.0053 0.0203 0.1209
Loa Loa (eye worm) prolyl oligopeptidase 0.0177 0.0992 0.5911
Loa Loa (eye worm) TAR-binding protein 0.0125 0.0662 0.3941
Schistosoma mansoni tar DNA-binding protein 0.0125 0.0662 0.2851
Brugia malayi prolyl oligopeptidase family protein 0.006 0.0246 0.1466
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0387 0.232 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0096 0.0415
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0094 0.0405
Brugia malayi MH2 domain containing protein 0.0235 0.136 0.81
Schistosoma mansoni tar DNA-binding protein 0.0125 0.0662 0.2851

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 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) 16.3601 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) 18.3564 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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