Detailed information for compound 1398857

Basic information

Technical information
  • TDR Targets ID: 1398857
  • Name: [2-oxo-2-[[3-(4,5,6,7-tetrahydro-3H-azepin-2- ylsulfamoyl)phenyl]amino]ethyl] 5-nitrothioph ene-2-carboxylate
  • MW: 480.515 | Formula: C19H20N4O7S2
  • H donors: 2 H acceptors: 6 LogP: 2.29 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)S(=O)(=O)NC1=NCCCCC1)COC(=O)c1ccc(s1)[N+](=O)[O-]
  • InChi: 1S/C19H20N4O7S2/c24-17(12-30-19(25)15-8-9-18(31-15)23(26)27)21-13-5-4-6-14(11-13)32(28,29)22-16-7-2-1-3-10-20-16/h4-6,8-9,11H,1-3,7,10,12H2,(H,20,22)(H,21,24)
  • InChiKey: QFJGVFMADWIIMK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-nitro-2-thiophenecarboxylic acid [2-oxo-2-[[3-(4,5,6,7-tetrahydro-3H-azepin-2-ylsulfamoyl)phenyl]amino]ethyl] ester
  • 5-nitrothiophene-2-carboxylic acid [2-keto-2-[[3-(4,5,6,7-tetrahydro-3H-azepin-2-ylsulfamoyl)phenyl]amino]ethyl] ester
  • T0515-5530

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SUMO/sentrin specific peptidase family member 8 Starlite/ChEMBL No references
Homo sapiens caspase 6, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Homo sapiens SUMO1/sentrin specific peptidase 6 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens SUMO1/sentrin specific peptidase 7 Starlite/ChEMBL No references
Homo sapiens caspase 3, apoptosis-related cysteine peptidase 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 granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Neospora caninum hypothetical protein Get druggable targets OG5_129942 All targets in OG5_129942
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_129942 All targets in OG5_129942
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis sentrin specific protease 7 Get druggable targets OG5_131076 All targets in OG5_131076
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_129942 All targets in OG5_129942
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 japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_129942 All targets in OG5_129942
Schistosoma japonicum ko:K08597 sentrin-specific protease 8, putative Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Trichomonas vaginalis Sentrin-specific protease, putative Get druggable targets OG5_129942 All targets in OG5_129942
Schistosoma mansoni family C48 unassigned peptidase (C48 family) Get druggable targets OG5_129942 All targets in OG5_129942
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_129942 All targets in OG5_129942
Candida albicans one of three potential ubiquitin-like protein-specific protease genes Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_131076 All targets in OG5_131076
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
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 japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Trypanosoma cruzi hypothetical protein Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus sentrin specific protease 8 Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein Get druggable targets OG5_131076 All targets in OG5_131076
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum ko:K08596 sentrin-specific protease 7, putative Get druggable targets OG5_131076 All targets in OG5_131076
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_131076 All targets in OG5_131076
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
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
Loa Loa (eye worm) Ulp1 protease Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis sentrin specific protease 8 Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus granulosus sentrin specific protease 7 Get druggable targets OG5_131076 All targets in OG5_131076
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni family C48 unassigned peptidase (C48 family) Get druggable targets OG5_131076 All targets in OG5_131076
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase Get druggable targets OG5_129942 All targets in OG5_129942
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cell death protein 3 precursor caspase 3, apoptosis-related cysteine peptidase 277 aa 253 aa 38.7 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Plasmodium falciparum sentrin-specific protease 1 SUMO/sentrin specific peptidase family member 8 212 aa 197 aa 23.4 %
Brugia malayi Cell death protein 3 precursor caspase 6, apoptosis-related cysteine peptidase 293 aa 270 aa 34.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis muscleblind protein 0.018 0.3035 0.5568
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0111 0.121 0.121
Echinococcus multilocularis caspase 2 0.0096 0.0808 0.1483
Schistosoma mansoni hypothetical protein 0.0239 0.4576 0.6082
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.4267 0.7827
Trypanosoma brucei metacaspase 0.0096 0.0808 0.5
Echinococcus multilocularis sentrin specific protease 8 0.0111 0.121 0.222
Trypanosoma brucei Metacaspase-4 0.0096 0.0808 0.5
Echinococcus multilocularis small conductance calcium activated potassium 0.0239 0.4576 0.8393
Echinococcus granulosus muscleblind protein 0.018 0.3035 0.5568
Echinococcus granulosus caspase 2 0.0096 0.0808 0.1483
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0096 0.0808 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0096 0.0808 0.5
Trichomonas vaginalis Sentrin-specific protease, putative 0.0111 0.121 0.1076
Echinococcus granulosus sentrin specific protease 8 0.0111 0.121 0.222
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.021 0.3806 1
Echinococcus granulosus caspase 8 0.0096 0.0808 0.1483
Brugia malayi Muscleblind-like protein 0.018 0.3035 0.3035
Loa Loa (eye worm) hypothetical protein 0.018 0.3035 0.3035
Echinococcus granulosus caspase 0.0272 0.5452 1
Schistosoma mansoni calcium-activated potassium channel 0.0227 0.4268 0.5673
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0111 0.121 0.1076
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0096 0.0808 0.0808
Echinococcus multilocularis muscleblind protein 1 0.018 0.3035 0.5568
Echinococcus multilocularis expressed conserved protein 0.0163 0.257 0.4714
Trypanosoma brucei metacaspase MCA3 0.0096 0.0808 0.5
Trypanosoma cruzi ion transport protein, putative 0.0202 0.3607 1
Onchocerca volvulus 0.0237 0.4541 0.4061
Loa Loa (eye worm) hypothetical protein 0.0096 0.0808 0.0808
Schistosoma mansoni caspase-7 (C14 family) 0.0096 0.0808 0.1075
Echinococcus multilocularis caspase 0.0272 0.5452 1
Echinococcus multilocularis caspase 3 0.0176 0.291 0.5337
Plasmodium vivax metacaspase 1, putative 0.0096 0.0808 0.5
Echinococcus multilocularis sentrin specific protease 7 0.021 0.3806 0.6981
Trypanosoma brucei metacaspase 5, putative 0.0096 0.0808 0.5
Echinococcus multilocularis caspase 8 0.0096 0.0808 0.1483
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0096 0.0808 0.1075
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.021 0.3806 0.5058
Echinococcus granulosus sentrin specific protease 7 0.021 0.3806 0.6981
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0111 0.121 0.1608
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0209 0.378 0.378
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0096 0.0808 0.5
Leishmania major ion transport protein-like protein 0.0202 0.3607 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.4267 0.7827
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0111 0.121 0.1076
Echinococcus granulosus small conductance calcium activated potassium 0.0239 0.4576 0.8393
Loa Loa (eye worm) hypothetical protein 0.018 0.3035 0.3035
Loa Loa (eye worm) Ulp1 protease 0.0111 0.121 0.121
Plasmodium vivax hypothetical protein, conserved 0.0096 0.0808 0.5
Schistosoma mansoni hypothetical protein 0.035 0.7524 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.1105 0.1105
Loa Loa (eye worm) hypothetical protein 0.0096 0.0808 0.0808
Loa Loa (eye worm) hypothetical protein 0.0239 0.4576 0.4576
Plasmodium falciparum metacaspase 1 0.0096 0.0808 0.5
Echinococcus granulosus expressed conserved protein 0.0163 0.257 0.4714
Schistosoma mansoni calcium-activated potassium channel 0.0239 0.4576 0.6082
Brugia malayi Pre-SET motif family protein 0.0209 0.378 0.378
Schistosoma mansoni caspase-3 (C14 family) 0.0272 0.5452 0.7246
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0272 0.5452 1
Trypanosoma brucei metacaspase MCA2 0.0096 0.0808 0.5
Trypanosoma cruzi hypothetical protein 0.0111 0.121 0.1435
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0272 0.5452 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1429 0.1429
Echinococcus granulosus caspase 3 0.0176 0.291 0.5337
Trypanosoma cruzi ion transport protein, putative 0.0202 0.3607 1
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0111 0.121 0.1076
Schistosoma mansoni caspase-7 (C14 family) 0.0272 0.5452 0.7246
Trichomonas vaginalis set domain proteins, putative 0.0237 0.4541 1
Brugia malayi Cell death protein 3 precursor 0.0096 0.0808 0.0808
Plasmodium falciparum metacaspase-like protein 0.0096 0.0808 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) 4.57 uM PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
AC50 (functional) 14.58 uM PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
AC50 (binding) 21.22 uM PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
AC50 (binding) 30.17 uM PubChem BioAssay. Caspase 9 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) = 70.404 uM PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 4.62 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599] ChEMBL. No reference
IC50 (functional) = 4.92 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986] ChEMBL. No reference
IC50 (functional) = 7.08 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986] ChEMBL. No reference
IC50 (functional) = 10 uM PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001] ChEMBL. No reference
IC50 (functional) > 47.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No 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
Max_Activity_Concent (functional) 50 uM PubChem BioAssay. Thermal shift assay to identify compound binding to Kelch domain of Keap1 protein Measured in Biochemical System Using RT-PCR - 2119-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8913 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (binding) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PubChem BioAssay. qHTS Assay for the Inhibitors of FEN1: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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