Detailed information for compound 74674

Basic information

Technical information
  • TDR Targets ID: 74674
  • Name: methyl N'-(trifluoromethylsulfonyl)carbamimid ate
  • MW: 206.144 | Formula: C3H5F3N2O3S
  • H donors: 1 H acceptors: 2 LogP: 0.81 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=N)NS(=O)(=O)C(F)(F)F
  • InChi: 1S/C3H5F3N2O3S/c1-11-2(7)8-12(9,10)3(4,5)6/h1H3,(H2,7,8)
  • InChiKey: OFXIKYHLVVHSCG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-methyl-3-(trifluoromethylsulfonyl)isourea
  • N'-(trifluoromethylsulfonyl)carbamimidic acid methyl ester
  • 2-methyl-3-triflyl-isourea
  • 1-methoxy-N'-(trifluoromethylsulfonyl)methanimidamide
  • 1-methoxy-N'-(trifluoromethylsulfonyl)formamidine
  • 1-methoxy-N'-triflyl-formamidine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens protease, serine, 2 (trypsin 2) References
Homo sapiens protease, serine, 3 Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 3 261 aa 234 aa 25.2 %
Schistosoma mansoni cercarial elastase (S01 family) protease, serine, 2 (trypsin 2) 247 aa 240 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Protein kinase domain containing protein 0.0021 0.0115 0.0115
Brugia malayi PAN domain containing protein 0.0023 0.0145 0.0145
Onchocerca volvulus 0.0357 0.6183 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0145 0.0145
Onchocerca volvulus 0.0023 0.0145 0.0049
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0065 0.5
Onchocerca volvulus 0.0038 0.041 0.0486
Echinococcus granulosus glycoprotein Antigen 5 0.0038 0.041 0.1223
Onchocerca volvulus 0.0038 0.041 0.0486
Toxoplasma gondii microneme protein MIC17B 0.0023 0.0145 0.0132
Entamoeba histolytica hypothetical protein 0.0037 0.0401 0.1604
Loa Loa (eye worm) hypothetical protein 0.0021 0.0115 0.0115
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0038 0.041 0.041
Schistosoma mansoni hypothetical protein 0.0175 0.289 0.4618
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0.0115 1
Toxoplasma gondii PAN/Apple domain-containing protein 0.0023 0.0145 0.0132
Loa Loa (eye worm) hypothetical protein 0.0023 0.0145 0.0145
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0401 0.055
Loa Loa (eye worm) hypothetical protein 0.008 0.1183 0.1183
Onchocerca volvulus 0.0028 0.0233 0.0194
Toxoplasma gondii hypothetical protein 0.0023 0.0145 0.0132
Schistosoma mansoni cercarial elastase (S01 family) 0.0038 0.041 0.0565
Onchocerca volvulus 0.0023 0.0145 0.0049
Onchocerca volvulus 0.0023 0.0145 0.0049
Echinococcus granulosus lamin 0.0028 0.0233 0.0596
Toxoplasma gondii PAN domain-containing protein 0.0356 0.6175 1
Onchocerca volvulus 0.0038 0.041 0.0486
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0065 0.5
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0.0115 1
Echinococcus multilocularis musashi 0.0028 0.0233 0.0596
Onchocerca volvulus 0.0038 0.041 0.0486
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0134 0.2163 1
Echinococcus granulosus Mastin 0.0038 0.041 0.1223
Schistosoma mansoni cercarial elastase (S01 family) 0.0038 0.041 0.0565
Schistosoma mansoni cercarial elastase (S01 family) 0.0038 0.041 0.0565
Echinococcus multilocularis Mastin 0.0038 0.041 0.1223
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0065 0.5
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0145 0.0145
Toxoplasma gondii microneme protein MIC4 0.0023 0.0145 0.0132
Brugia malayi PAN domain containing protein 0.0023 0.0145 0.0145
Onchocerca volvulus 0.0319 0.5503 0.888
Echinococcus granulosus geminin 0.0175 0.289 1
Schistosoma mansoni hypothetical protein 0.0038 0.041 0.0565
Toxoplasma gondii PAN domain-containing protein 0.0356 0.6175 1
Brugia malayi hypothetical protein 0.0037 0.0401 0.0401
Echinococcus granulosus lamin dm0 0.0028 0.0233 0.0596
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0065 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0038 0.041 0.0565
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0134 0.2163 0.7426
Schistosoma mansoni hypothetical protein 0.0037 0.0401 0.055
Schistosoma mansoni hypothetical protein 0.0067 0.0944 0.1437
Schistosoma mansoni jun-related protein 0.0067 0.0944 0.1437
Entamoeba histolytica hypothetical protein 0.0037 0.0401 0.1604
Echinococcus multilocularis jun protein 0.0083 0.1224 0.4101
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0145 0.0132
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0145 0.0145
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.0115 0.0179
Echinococcus multilocularis geminin 0.0175 0.289 1
Toxoplasma gondii hypothetical protein 0.0023 0.0145 0.0132
Echinococcus granulosus jun protein 0.0083 0.1224 0.4101
Entamoeba histolytica hypothetical protein 0.0037 0.0401 0.1604
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.0115 0.0179
Toxoplasma gondii microneme protein MIC17A 0.0023 0.0145 0.0132
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0038 0.041 0.1223
Echinococcus multilocularis transcription factor Dp 1 0.0078 0.1139 0.38
Onchocerca volvulus 0.0065 0.0903 0.1298
Toxoplasma gondii kringle domain-containing protein 0.0021 0.0115 0.0083
Schistosoma mansoni cercarial elastase (S01 family) 0.0038 0.041 0.0565
Echinococcus granulosus transcription factor Dp 1 0.0078 0.1139 0.38
Schistosoma mansoni hypothetical protein 0.0175 0.289 0.4618
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0134 0.2163 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0038 0.041 0.0565
Loa Loa (eye worm) hypothetical protein 0.0028 0.0233 0.0233
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0065 0.5
Brugia malayi Trypsin family protein 0.0038 0.041 0.041
Schistosoma mansoni lamin 0.0028 0.0233 0.0275
Loa Loa (eye worm) hypothetical protein 0.0027 0.0224 0.0224
Echinococcus granulosus transmembrane protease serine 3 0.0038 0.041 0.1223
Echinococcus granulosus enteropeptidase 0.0038 0.041 0.1223
Schistosoma mansoni hypothetical protein 0.0038 0.041 0.0565
Loa Loa (eye worm) hypothetical protein 0.0038 0.041 0.041
Brugia malayi PAN domain containing protein 0.0023 0.0145 0.0145
Schistosoma mansoni cercarial elastase (S01 family) 0.0038 0.041 0.0565
Brugia malayi PAN domain containing protein 0.0023 0.0145 0.0145
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0134 0.2163 0.2163
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0145 0.0145
Onchocerca volvulus 0.0023 0.0145 0.0049
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0115 0.0241
Brugia malayi hypothetical protein 0.0038 0.041 0.041
Loa Loa (eye worm) hypothetical protein 0.0568 1 1
Toxoplasma gondii microneme protein MIC17C 0.0023 0.0145 0.0132
Mycobacterium ulcerans hypothetical protein 0.0038 0.041 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0065 0.5
Onchocerca volvulus 0.0023 0.0145 0.0049
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0038 0.041 0.041
Loa Loa (eye worm) hypothetical protein 0.0357 0.6183 0.6183
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0038 0.041 0.1223
Brugia malayi PAN domain containing protein 0.0023 0.0145 0.0145
Brugia malayi bZIP transcription factor family protein 0.0083 0.1224 0.1224
Brugia malayi Trypsin-like protease protein 5 0.0038 0.041 0.041
Echinococcus multilocularis transmembrane protease serine 3 0.0038 0.041 0.1223
Brugia malayi Trypsin family protein 0.0038 0.041 0.041
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0038 0.041 0.0565
Schistosoma mansoni intermediate filament proteins 0.0028 0.0233 0.0275
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0038 0.041 0.0565
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0145 0.0132
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0083 0.1224 0.4101
Brugia malayi PAN domain containing protein 0.0023 0.0145 0.0145
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0134 0.2163 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0038 0.041 0.0565
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0401 0.1191
Onchocerca volvulus 0.0023 0.0145 0.0049
Schistosoma mansoni lamin 0.0028 0.0233 0.0275
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0134 0.2163 1
Toxoplasma gondii 1,3(4)-beta-glucanase 0.0023 0.0145 0.0132
Schistosoma mansoni cercarial elastase (S01 family) 0.0038 0.041 0.0565
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0401 0.1191
Echinococcus multilocularis lamin dm0 0.0028 0.0233 0.0596
Loa Loa (eye worm) hypothetical protein 0.0023 0.0145 0.0145
Echinococcus granulosus intermediate filament protein 0.0028 0.0233 0.0596
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0134 0.2163 0.2163
Onchocerca volvulus 0.0023 0.0145 0.0049
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0065 0.0065
Loa Loa (eye worm) hypothetical protein 0.0038 0.041 0.041
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0038 0.041 0.0565
Echinococcus multilocularis lamin 0.0028 0.0233 0.0596
Onchocerca volvulus 0.0023 0.0145 0.0049
Onchocerca volvulus 0.0038 0.041 0.0486
Toxoplasma gondii subtilisin SUB12 0.0023 0.0145 0.0132
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0134 0.2163 1
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0145 0.0145
Onchocerca volvulus 0.0023 0.0145 0.0049
Brugia malayi Kringle domain containing protein 0.0021 0.0115 0.0115
Brugia malayi PAN domain containing protein 0.0023 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.0357 0.6183 0.6183
Loa Loa (eye worm) PAN domain-containing protein 0.0023 0.0145 0.0145
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0038 0.041 0.1223
Toxoplasma gondii microneme protein, putative 0.0023 0.0145 0.0132
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0134 0.2163 0.7426
Brugia malayi PAN domain containing protein 0.0023 0.0145 0.0145
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0145 0.0132
Loa Loa (eye worm) trypsin family protein 0.0038 0.041 0.041
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0038 0.041 0.0565
Entamoeba histolytica hypothetical protein 0.0037 0.0401 0.1604
Onchocerca volvulus 0.0023 0.0145 0.0049
Schistosoma mansoni cercarial elastase (S01 family) 0.0038 0.041 0.0565
Loa Loa (eye worm) hypothetical protein 0.0023 0.0145 0.0145
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0134 0.2163 0.3429
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0065 0.0065
Brugia malayi Trypsin family protein 0.0038 0.041 0.041
Loa Loa (eye worm) TK/ROR protein kinase 0.0021 0.0115 0.0115
Schistosoma mansoni cercarial elastase (S01 family) 0.0038 0.041 0.0565
Echinococcus multilocularis glycoprotein Antigen 5 0.0038 0.041 0.1223
Brugia malayi intermediate filament protein 0.0028 0.0233 0.0233
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0083 0.1224 0.4101
Toxoplasma gondii PAN domain-containing protein 0.0023 0.0145 0.0132
Leishmania major hypothetical protein, conserved 0.0021 0.0115 0.0241
Loa Loa (eye worm) hypothetical protein 0.0023 0.0145 0.0145
Brugia malayi Trypsin family protein 0.0357 0.6183 0.6183
Loa Loa (eye worm) hypothetical protein 0.0023 0.0145 0.0145
Schistosoma mansoni hypothetical protein 0.0021 0.0115 0.0083
Onchocerca volvulus 0.0028 0.0233 0.0194
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0038 0.041 0.041
Brugia malayi hypothetical protein 0.0065 0.0903 0.0903
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0233 0.0233
Echinococcus multilocularis enteropeptidase 0.0038 0.041 0.1223
Onchocerca volvulus 0.0023 0.0145 0.0049
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0038 0.041 0.1223
Brugia malayi PAN domain containing protein 0.0023 0.0145 0.0145
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0038 0.041 0.0565
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0357 0.6183 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0145 0.0145
Loa Loa (eye worm) hypothetical protein 0.0038 0.041 0.041
Brugia malayi PAN domain containing protein 0.0023 0.0145 0.0145
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0357 0.6183 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0038 0.041 0.0565

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 895 nM Inhibitory activity against human thrombin (using Chromozym TH as the substrate) ChEMBL. 10794696
Ki (binding) = 895 nM Inhibitory activity against human thrombin (using Chromozym TH as the substrate) ChEMBL. 10794696
Ki (binding) = 1450 nM Inhibitory activity against human trypsin (using Chromozym TH as the substrate) ChEMBL. 10794696
Ki (binding) = 1450 nM Inhibitory activity against human trypsin (using Chromozym TH as the substrate) ChEMBL. 10794696

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

1 literature reference was collected for this gene.

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