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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

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

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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