Detailed information for compound 1457881

Basic information

Technical information
  • TDR Targets ID: 1457881
  • Name: ethyl 4-(tert-butylcarbamothioyl)piperazine-1 -carboxylate
  • MW: 273.395 | Formula: C12H23N3O2S
  • H donors: 0 H acceptors: 1 LogP: 1.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCN(CC1)C(=NC(C)(C)C)S
  • InChi: 1S/C12H23N3O2S/c1-5-17-11(16)15-8-6-14(7-9-15)10(18)13-12(2,3)4/h5-9H2,1-4H3,(H,13,18)
  • InChiKey: GXRBANROVUGMTN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(tert-butylamino)-thioxomethyl]-1-piperazinecarboxylic acid ethyl ester
  • 4-(tert-butylthiocarbamoyl)piperazine-1-carboxylic acid ethyl ester
  • SMR000115589
  • ethyl 4-[(tert-butylamino)carbothioyl]-1-piperazinecarboxylate
  • MLS000546805

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
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
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.1024 1 1
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0258 0.2097 0.2097
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0258 0.2097 0.2097
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.0258 0.2097 0.2097
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.0258 0.2097 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1024 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.0258 0.2097 0.2097
Treponema pallidum octaprenyl-diphosphate synthase 0.0258 0.2097 0.5
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0258 0.2097 0.2097
Echinococcus granulosus farnesyl pyrophosphate synthase 0.1024 1 1
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0258 0.2097 0.5
Giardia lamblia Farnesyl diphosphate synthase 0.1024 1 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.1024 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.0258 0.2097 0.5
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.0258 0.2097 0.5
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1024 1 1
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.0258 0.2097 0.2097
Schistosoma mansoni trans-prenyltransferase 0.0258 0.2097 0.2097
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.0258 0.2097 0.5
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.0258 0.2097 0.2097
Schistosoma mansoni farnesyl pyrophosphate synthase 0.1024 1 1
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.0258 0.2097 0.5
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1024 1 1
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1024 1 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.1024 1 1
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.1024 1 1
Leishmania major farnesyl pyrophosphate synthase 0.1024 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.1024 1 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0258 0.2097 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1024 1 0.5
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.1024 1 0.5
Trypanosoma brucei farnesyl pyrophosphate synthase 0.1024 1 1
Schistosoma mansoni glutathione synthetase 0.0258 0.2097 0.2097
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.1024 1 1
Brugia malayi Polyprenyl synthetase family protein 0.0258 0.2097 0.2097
Loa Loa (eye worm) polyprenyl synthetase 0.0258 0.2097 0.2097
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.0258 0.2097 0.2097
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.0258 0.2097 0.2097
Loa Loa (eye worm) polyprenyl synthetase 0.1024 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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) = 50.1187 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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