Detailed information for compound 1319667

Basic information

Technical information
  • TDR Targets ID: 1319667
  • Name: 1-(azepan-1-yl)-2-(2-nitrothiophen-3-yl)sulfa nylethanone
  • MW: 300.397 | Formula: C12H16N2O3S2
  • H donors: 0 H acceptors: 3 LogP: 3.01 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCCCC1)CSc1ccsc1[N+](=O)[O-]
  • InChi: 1S/C12H16N2O3S2/c15-11(13-6-3-1-2-4-7-13)9-19-10-5-8-18-12(10)14(16)17/h5,8H,1-4,6-7,9H2
  • InChiKey: OOZTTXWEFPZHEH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(azepan-1-yl)-2-[(2-nitro-3-thienyl)sulfanyl]ethanone
  • 1-(1-azepanyl)-2-[(2-nitro-3-thienyl)thio]ethanone
  • 1-(azepan-1-yl)-2-[(2-nitro-3-thienyl)thio]ethanone
  • 1-(azepan-1-yl)-2-(2-nitrothiophen-3-yl)sulfanyl-ethanone
  • 1-{[(2-nitrothien-3-yl)thio]acetyl}azepane
  • MLS000731621
  • SMR000309896

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens lamin A/C 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) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major sphingosine kinase A, B, putative 0.0038 0.0213 0.0213
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0125 0.1134 0.094
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0038 0.0213 0.0056
Echinococcus multilocularis Diacylglycerol kinase theta 0.0038 0.0213 0.0056
Echinococcus multilocularis muscleblind protein 1 0.018 0.171 0.1577
Leishmania major diacylglycerol kinase-like protein 0.0038 0.0213 0.0213
Trichomonas vaginalis ap endonuclease, putative 0.0041 0.0246 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0159 0.0159
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.3645 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0041 0.0246 0.0306
Treponema pallidum exodeoxyribonuclease (exoA) 0.0041 0.0246 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0125 0.1134 0.2837
Brugia malayi exodeoxyribonuclease III family protein 0.0041 0.0246 0.1439
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0125 0.1134 0.0991
Toxoplasma gondii aldehyde dehydrogenase 0.0125 0.1134 1
Schistosoma mansoni aldehyde dehydrogenase 0.0125 0.1134 0.0991
Mycobacterium ulcerans hypothetical protein 0.097 1 1
Onchocerca volvulus Ceramide kinase 1 homolog 0.0038 0.0213 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.3645 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.1833 0.1718
Leishmania major diacylglycerol kinase, putative 0.0038 0.0213 0.0213
Schistosoma mansoni diacylglycerol kinase zeta iota 0.0038 0.0213 0.0056
Loa Loa (eye worm) hypothetical protein 0.0019 0.0017 0.0017
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.0246 1
Mycobacterium ulcerans diacylglycerol kinase 0.0038 0.0213 0.0076
Schistosoma mansoni hypothetical protein 0.0038 0.0213 0.0056
Schistosoma mansoni sphingoid long chain base kinase 0.097 1 1
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0038 0.0213 0.0056
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0139 0.0139
Loa Loa (eye worm) hypothetical protein 0.018 0.171 0.171
Loa Loa (eye worm) hypothetical protein 0.0032 0.0152 0.0152
Schistosoma mansoni ap endonuclease 0.0041 0.0246 0.0089
Brugia malayi Cytochrome P450 family protein 0.0033 0.0161 0.0943
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.3645 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0159 0.0928
Schistosoma mansoni microtubule-associated protein tau 0.0667 0.682 0.6769
Toxoplasma gondii exonuclease III APE 0.0041 0.0246 0.0355
Trypanosoma cruzi Sphingosine kinase 0.0038 0.0213 0.0213
Loa Loa (eye worm) diacylglycerol kinase 2 0.0038 0.0213 0.0213
Entamoeba histolytica hypothetical protein, conserved 0.097 1 1
Echinococcus granulosus microtubule associated protein 2 0.0667 0.682 0.6769
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0038 0.0213 0.0056
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0038 0.0213 0.0056
Schistosoma mansoni hypothetical protein 0.0205 0.1965 0.1835
Trypanosoma cruzi diacylglycerol kinase, putative 0.0038 0.0213 0.0213
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0041 0.0246 0.0306
Trypanosoma brucei Sphingosine kinase 0.0038 0.0213 0.0213
Echinococcus multilocularis geminin 0.0205 0.1965 0.1835
Trypanosoma cruzi diacylglycerol kinase, putative 0.0038 0.0213 0.0213
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0355 0.0617
Loa Loa (eye worm) hypothetical protein 0.018 0.171 0.171
Brugia malayi diacylglycerol kinase 0.0038 0.0213 0.1248
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.1134 0.1009
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.1134 0.1009
Echinococcus multilocularis ceramide kinase 0.0038 0.0213 0.0056
Loa Loa (eye worm) hypothetical protein 0.0038 0.0213 0.0213
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1629 0.4249
Echinococcus multilocularis sphingosine kinase 1 0.097 1 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1629 0.4249
Toxoplasma gondii hypothetical protein 0.0059 0.0434 0.2401
Schistosoma mansoni diacylglycerol kinase theta 0.0038 0.0213 0.0056
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0355 0.0617
Brugia malayi diacylglycerol kinase 0.0038 0.0213 0.1248
Mycobacterium ulcerans aldehyde dehydrogenase 0.0125 0.1134 0.1009
Brugia malayi Ceramide kinase 0.0038 0.0213 0.1248
Trypanosoma cruzi Sphingosine kinase 0.0038 0.0213 0.0213
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0159 0.0159
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1629 0.4249
Echinococcus granulosus geminin 0.0205 0.1965 0.1835
Brugia malayi Eye-specific diacylglycerol kinase 0.0038 0.0213 0.1248
Loa Loa (eye worm) ceramide kinase 0.0038 0.0213 0.0213
Trypanosoma cruzi Diacylglycerol kinase catalytic domain containing protein, putative 0.0038 0.0213 0.0213
Echinococcus granulosus muscleblind protein 0.018 0.171 0.1577
Brugia malayi Cytochrome P450 family protein 0.0031 0.0139 0.0812
Echinococcus granulosus Diacylglycerol kinase zeta 0.0038 0.0213 0.0056
Brugia malayi Diacylglycerol kinase protein 2 0.0038 0.0213 0.1248
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0139 0.0139
Schistosoma mansoni diacylglycerol kinase theta 0.0038 0.0213 0.0056
Leishmania major hypothetical protein, conserved 0.0038 0.0213 0.0213
Echinococcus multilocularis microtubule associated protein 2 0.0667 0.682 0.6769
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0041 0.0246 0.0246
Trypanosoma brucei diacylglycerol kinase, putative 0.0038 0.0213 0.0213
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0125 0.1134 0.0991
Echinococcus granulosus ceramide kinase 0.0038 0.0213 0.0056
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0355 0.0617
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.1833 0.1655
Brugia malayi Muscleblind-like protein 0.018 0.171 1
Brugia malayi hypothetical protein 0.0038 0.0213 0.1248
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0473 0.0953
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0041 0.0246 0.0033
Loa Loa (eye worm) cytochrome P450 family protein 0.0033 0.0161 0.0161
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0038 0.0213 0.0213
Echinococcus granulosus Diacylglycerol kinase theta 0.0038 0.0213 0.0056
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0041 0.0246 0.0089
Trypanosoma brucei Diacylglycerol kinase catalytic domain containing protein, putative 0.0038 0.0213 0.0213
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0355 0.0617
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0041 0.0246 0.0306
Schistosoma mansoni aldehyde dehydrogenase 0.0125 0.1134 0.0991
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0041 0.0246 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0041 0.0246 1
Schistosoma mansoni hypothetical protein 0.0205 0.1965 0.1835
Loa Loa (eye worm) hypothetical protein 0.0038 0.0213 0.0213
Mycobacterium tuberculosis Conserved protein 0.097 1 1
Loa Loa (eye worm) CYP4Cod1 0.0031 0.0139 0.0139
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0159 0.0159
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0041 0.0246 0.0033
Brugia malayi intermediate filament protein 0.0033 0.0159 0.0928
Onchocerca volvulus 0.0038 0.0213 1
Schistosoma mansoni sphingosine kinase A B 0.097 1 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0041 0.0246 0.0306
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0038 0.0213 0.0213
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0213 0.0213
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0041 0.0246 1
Brugia malayi Cytochrome P450 family protein 0.0031 0.0139 0.0812
Schistosoma mansoni ap endonuclease 0.0041 0.0246 0.0089
Leishmania major hypothetical protein, conserved 0.0038 0.0213 0.0213
Echinococcus multilocularis muscleblind protein 0.018 0.171 0.1577
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0213 0.0213
Loa Loa (eye worm) hypothetical protein 0.0038 0.0213 0.0213
Loa Loa (eye worm) hypothetical protein 0.097 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0041 0.0246 0.0109
Trypanosoma cruzi diacylglycerol kinase-like protein, putative 0.0038 0.0213 0.0213
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0041 0.0246 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.3645 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0041 0.0246 0.0089

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.01 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1095 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.9185 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 (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 (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 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 (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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