Detailed information for compound 1454453

Basic information

Technical information
  • TDR Targets ID: 1454453
  • Name: (1,1-dioxothiolan-3-yl) N-phenylcarbamate
  • MW: 255.29 | Formula: C11H13NO4S
  • H donors: 1 H acceptors: 3 LogP: 1.08 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1)OC1CCS(=O)(=O)C1
  • InChi: 1S/C11H13NO4S/c13-11(12-9-4-2-1-3-5-9)16-10-6-7-17(14,15)8-10/h1-5,10H,6-8H2,(H,12,13)
  • InChiKey: AIHRXFBSORYXBX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-phenylcarbamic acid (1,1-dioxo-3-thiolanyl) ester
  • N-phenylcarbamic acid (1,1-diketothiolan-3-yl) ester
  • MLS000564547
  • SMR000173892
  • A2185/0091844
  • BAS 00120519
  • Phenyl-carbamic acid 1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-yl ester
  • AG-690/09406032
  • Oprea1_400635
  • Oprea1_019646

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein 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
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0254 0.7489 0.7489
Schistosoma mansoni hypothetical protein 0.0171 0.4539 0.4539
Schistosoma mansoni hypothetical protein 0.0205 0.5729 0.5729
Brugia malayi hypothetical protein 0.0081 0.133 0.133
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0325 1 1
Leishmania major hypothetical protein, conserved 0.0125 0.2909 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0079 0.1271 0.1271
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0254 0.7489 0.7489
Trypanosoma cruzi PAB1-binding protein , putative 0.0125 0.2909 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0125 0.2909 0.5
Onchocerca volvulus 0.0043 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0254 0.7489 0.7489
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0325 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0079 0.1271 0.1271
Brugia malayi latrophilin 2 splice variant baaae 0.0171 0.4539 0.4539
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.025 0.7356 0.7356
Echinococcus multilocularis tar DNA binding protein 0.0254 0.7489 0.7489
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.5729 0.5729
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0254 0.7489 0.7489
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0056 0.0452 0.0452
Loa Loa (eye worm) hypothetical protein 0.0079 0.1271 0.1271
Brugia malayi hypothetical protein 0.0125 0.2909 0.2909
Brugia malayi Latrophilin receptor protein 2 0.0079 0.1271 0.1271
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0325 1 1
Schistosoma mansoni tar DNA-binding protein 0.0254 0.7489 0.7489
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8329 1
Loa Loa (eye worm) RNA binding protein 0.0254 0.7489 0.7489
Loa Loa (eye worm) TAR-binding protein 0.0254 0.7489 0.7489
Echinococcus granulosus geminin 0.0205 0.5729 0.5729
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0325 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0079 0.1271 0.1271
Plasmodium falciparum ataxin-2 like protein, putative 0.0125 0.2909 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0325 1 1
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0079 0.1271 0.1271
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0325 1 1
Schistosoma mansoni hypothetical protein 0.0079 0.1271 0.1271
Loa Loa (eye worm) hypothetical protein 0.0171 0.4539 0.4539
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0325 1 1
Loa Loa (eye worm) hypothetical protein 0.025 0.7356 0.7356
Onchocerca volvulus 0.0043 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0079 0.1271 0.1271
Trypanosoma cruzi PAB1-binding protein , putative 0.0125 0.2909 1
Schistosoma mansoni tar DNA-binding protein 0.0254 0.7489 0.7489
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0056 0.0452 0.0452
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.2909 0.2909
Toxoplasma gondii LsmAD domain-containing protein 0.0125 0.2909 1
Echinococcus multilocularis GPCR, family 2 0.0079 0.1271 0.1271
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Echinococcus multilocularis geminin 0.0205 0.5729 0.5729
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Echinococcus granulosus tar DNA binding protein 0.0254 0.7489 0.7489
Echinococcus granulosus GPCR family 2 0.0079 0.1271 0.1271
Schistosoma mansoni hypothetical protein 0.0056 0.0452 0.0452
Schistosoma mansoni hypothetical protein 0.0079 0.1271 0.1271
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.025 0.7356 0.7356
Loa Loa (eye worm) pigment dispersing factor receptor c 0.025 0.7356 0.7356
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0125 0.2909 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0079 0.1271 0.1271
Onchocerca volvulus 0.0043 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0325 1 1
Brugia malayi TAR-binding protein 0.0254 0.7489 0.7489
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0254 0.7489 0.7489
Brugia malayi RNA binding protein 0.0254 0.7489 0.7489
Plasmodium vivax ataxin-2 like protein, putative 0.0125 0.2909 1
Schistosoma mansoni hypothetical protein 0.0079 0.1271 0.1271
Schistosoma mansoni hypothetical protein 0.0079 0.1271 0.1271

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 1.7783 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) = 5.6234 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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