Detailed information for compound 1430084

Basic information

Technical information
  • TDR Targets ID: 1430084
  • Name: ethyl N-(1H-pyrrole-2-carbothioyl)carbamate
  • MW: 198.242 | Formula: C8H10N2O2S
  • H donors: 2 H acceptors: 1 LogP: 1.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)NC(=S)c1ccc[nH]1
  • InChi: 1S/C8H10N2O2S/c1-2-12-8(11)10-7(13)6-4-3-5-9-6/h3-5,9H,2H2,1H3,(H,10,11,13)
  • InChiKey: YBGZZCBTDSZIHP-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(1H-pyrrol-2-yl-thioxomethyl)carbamic acid ethyl ester
  • N-(1H-pyrrole-2-carbothioyl)carbamic acid ethyl ester
  • ethyl N-(1H-pyrrol-2-ylcarbothioyl)carbamate
  • 37488-43-0
  • AG-777/36177051
  • ethyl 1H-pyrrol-2-ylcarbothioylcarbamate
  • MLS000702391
  • SMR000226376
  • NSC247000
  • Maybridge4_002728
  • IDI1_032606
  • ZINC00172819

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis jun protein 0.0248 0.6918 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0186 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0186 0.5
Echinococcus granulosus jun protein 0.0248 0.6918 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0248 0.6918 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Brugia malayi hypothetical protein 0.0182 0.4997 0.7223
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0186 0.0278
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0186 0.027
Loa Loa (eye worm) hypothetical protein 0.0182 0.4997 0.7437
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.4702 0.5
Onchocerca volvulus 0.0195 0.5356 1
Treponema pallidum fructose-bisphosphate aldolase 0.0353 1 1
Schistosoma mansoni ap endonuclease 0.0019 0.0186 0.0336
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0186 0.027
Onchocerca volvulus 0.0182 0.4997 0.933
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Schistosoma mansoni hypothetical protein 0.0201 0.5555 1
Schistosoma mansoni ap endonuclease 0.0019 0.0186 0.0336
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0186 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Schistosoma mansoni jun-related protein 0.0201 0.5555 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Toxoplasma gondii exonuclease III APE 0.0019 0.0186 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0186 0.027
Brugia malayi hypothetical protein 0.0195 0.5356 0.7741
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0186 0.5
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0186 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0186 0.5
Brugia malayi bZIP transcription factor family protein 0.0248 0.6918 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.4702 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0248 0.6918 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.6719 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0186 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.4702 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.2946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 35.4813 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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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