TDR Targets

Basic information

Technical information

TDR Targets ID: 76531
Name: methyl N'-(2,3,4,5,6-pentafluorophenyl)sulfon ylcarbamimidate
MW: 304.194 | Formula: C8H5F5N2O3S
H donors: 1 H acceptors: 2 LogP: 1.66 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COC(=N)NS(=O)(=O)c1c(F)c(F)c(c(c1F)F)F
InChi: 1S/C8H5F5N2O3S/c1-18-8(14)15-19(16,17)7-5(12)3(10)2(9)4(11)6(7)13/h1H3,(H2,14,15)
InChiKey: JLMRMOCQJQBFFM-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

2-methyl-3-(2,3,4,5,6-pentafluorophenyl)sulfonyl-isourea
N'-(2,3,4,5,6-pentafluorophenyl)sulfonylcarbamimidic acid methyl ester
1-methoxy-N'-(2,3,4,5,6-pentafluorophenyl)sulfonylmethanimidamide
1-methoxy-N'-(2,3,4,5,6-pentafluorophenyl)sulfonyl-formamidine
1-methoxy-N'-(2,3,4,5,6-pentafluorophenyl)sulfonylformamidine
1-methoxy-N'-(2,3,4,5,6-pentafluorophenyl)sulfonyl-methanimidamide

Targets

Known targets for this compound

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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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 %
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0577	1	1
Giardia lamblia	Alpha-tubulin	0.0435	0.6459	0.6434
Echinococcus granulosus	tubulin subunit beta	0.0577	1	1
Leishmania major	beta tubulin	0.0577	1	1
Entamoeba histolytica	tubulin alpha-1 chain	0.0435	0.6459	0.3607
Echinococcus multilocularis	Tubulin beta 2C chain	0.0577	1	1
Schistosoma mansoni	tubulin subunit beta	0.0577	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0435	0.6459	0.437
Loa Loa (eye worm)	beta-tubulin	0.0577	1	1
Trypanosoma brucei	tubulin gamma chain	0.0355	0.4461	0.4461
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Echinococcus granulosus	Tubulin beta 2C chain	0.0577	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0577	1	1
Giardia lamblia	Gamma tubulin	0.0355	0.4461	0.4422
Plasmodium vivax	tubulin beta chain, putative	0.0577	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0435	0.6459	0.437
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0435	0.6459	0.437
Echinococcus multilocularis	beta tubulin	0.0577	1	1
Trypanosoma brucei	beta tubulin	0.0324	0.371	0.371
Leishmania major	beta tubulin	0.0577	1	1
Trypanosoma cruzi	epsilon tubulin, putative	0.0354	0.445	0.0798
Loa Loa (eye worm)	alpha-tubulin	0.0435	0.6459	0.553
Schistosoma mansoni	tubulin subunit alpha	0.0435	0.6459	0.3886
Plasmodium vivax	tubulin gamma chain, putative	0.0355	0.4461	0.002
Echinococcus granulosus	tubulin alpha chain	0.0435	0.6459	0.437
Trichomonas vaginalis	tubulin beta chain, putative	0.0577	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0435	0.6459	0.6459
Trichomonas vaginalis	tubulin beta chain, putative	0.0435	0.6459	0.6459
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Schistosoma mansoni	tubulin subunit beta	0.0577	1	1
Plasmodium falciparum	tubulin gamma chain	0.0355	0.4461	0.002
Leishmania major	beta tubulin	0.0577	1	1
Echinococcus multilocularis	tubulin epsilon chain	0.0354	0.445	0.1177
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Trypanosoma brucei	beta tubulin	0.0577	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0435	0.6459	0.6459
Schistosoma mansoni	alpha tubulin	0.0435	0.6459	0.3886
Echinococcus granulosus	Tubulin alpha 1 chain	0.0435	0.6459	0.437
Echinococcus multilocularis	peroxisome assembly protein 26	0.0435	0.6459	0.437
Echinococcus granulosus	tubulin subunit TubB	0.0435	0.6459	0.437
Toxoplasma gondii	beta tubulin	0.0577	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0577	1	1
Loa Loa (eye worm)	tubulin alpha 2	0.0286	0.2749	0.0847
Echinococcus multilocularis	hypothetical protein	0.0435	0.6459	0.437
Echinococcus granulosus	tubulin alpha 3 chain	0.0435	0.6459	0.437
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Leishmania major	beta tubulin	0.0577	1	1
Leishmania major	beta tubulin	0.0577	1	1
Echinococcus granulosus	tubulin epsilon chain	0.0354	0.445	0.1177
Loa Loa (eye worm)	tubulin beta-4 chain	0.0577	1	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0435	0.6459	0.6459
Echinococcus multilocularis	Tubulin beta 2C chain	0.0577	1	1
Loa Loa (eye worm)	hypothetical protein	0.0344	0.4208	0.2689
Giardia lamblia	Alpha-tubulin	0.0435	0.6459	0.6434
Plasmodium falciparum	alpha tubulin 1	0.0435	0.6459	0.3619
Plasmodium vivax	tubulin alpha chain, putative	0.0435	0.6459	0.3619
Echinococcus granulosus	Tubulin beta 2C chain	0.0577	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0435	0.6459	0.6459
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0435	0.6459	0.553
Leishmania major	beta tubulin	0.0577	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0435	0.6459	0.6459
Echinococcus granulosus	Tubulin alpha 1 chain	0.0435	0.6459	0.437
Echinococcus multilocularis	tubulin alpha 3 chain	0.0435	0.6459	0.437
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Entamoeba histolytica	tubulin family protein	0.0577	1	1
Trypanosoma brucei	beta tubulin	0.0577	1	1
Leishmania major	beta tubulin	0.0577	1	1
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0286	0.2749	0.0847
Leishmania major	beta tubulin	0.0577	1	1
Echinococcus multilocularis	tubulin gamma 1 chain	0.0355	0.4461	0.1194
Echinococcus multilocularis	tubulin beta 1 chain	0.0577	1	1
Leishmania major	beta tubulin	0.0577	1	1
Loa Loa (eye worm)	tubulin beta chain	0.0577	1	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0435	0.6459	0.437
Schistosoma mansoni	tubulin subunit beta	0.0577	1	1
Schistosoma mansoni	alpha tubulin	0.0435	0.6459	0.3886
Trichomonas vaginalis	tubulin, putative	0.0577	1	1
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0324	0.371	0.3666
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Loa Loa (eye worm)	tubulin alpha chain	0.0435	0.6459	0.553
Echinococcus granulosus	tubulin gamma 1 chain	0.0355	0.4461	0.1194
Echinococcus granulosus	Tubulin beta 2C chain	0.0577	1	1
Trypanosoma brucei	alpha tubulin	0.0435	0.6459	0.6459
Leishmania major	beta tubulin	0.0577	1	1
Entamoeba histolytica	tubulin family protein	0.0577	1	1
Loa Loa (eye worm)	tubulin gamma chain	0.0355	0.4461	0.3008
Plasmodium falciparum	tubulin beta chain	0.0577	1	1
Onchocerca volvulus		0.0344	0.4208	1
Echinococcus granulosus	beta tubulin	0.0577	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0435	0.6459	0.437
Trichomonas vaginalis	tubulin alpha chain, putative	0.0324	0.371	0.371
Toxoplasma gondii	alpha-tubulin I, putative	0.0435	0.6459	0.6434
Trypanosoma brucei	tubulin delta chain	0.0335	0.3968	0.3968
Trypanosoma cruzi	epsilon tubulin, putative	0.0354	0.445	0.0798
Toxoplasma gondii	beta-tubulin, putative	0.0577	1	1
Leishmania major	zeta tubulin, putative	0.046	0.7085	0.5167
Trypanosoma cruzi	zeta tubulin, putative	0.046	0.7085	0.5167
Plasmodium vivax	tubulin alpha chain, putative	0.0435	0.6459	0.3619
Toxoplasma gondii	beta-1 tubulin, putative	0.0577	1	1
Echinococcus multilocularis	tubulin subunit TubB	0.0435	0.6459	0.437
Schistosoma mansoni	tubulin subunit epsilon	0.0354	0.445	0.0417
Echinococcus granulosus	Tubulin alpha 1 chain	0.0435	0.6459	0.437
Echinococcus multilocularis	Tubulin beta 2C chain	0.0577	1	1
Brugia malayi	tubulin alpha chain - mouse	0.0435	0.6459	0.6459
Loa Loa (eye worm)	tubulin alpha chain	0.0435	0.6459	0.553
Echinococcus granulosus	tubulin alpha chain	0.0435	0.6459	0.437
Echinococcus granulosus	peroxisome assembly protein 26	0.0435	0.6459	0.437
Echinococcus granulosus	alpha tubulin	0.0435	0.6459	0.437
Giardia lamblia	Beta tubulin	0.0577	1	1
Trypanosoma cruzi	tubulin gamma chain	0.0355	0.4461	0.0817
Loa Loa (eye worm)	BEN-1 protein	0.0577	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0577	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0435	0.6459	0.6459
Onchocerca volvulus		0.0319	0.3579	0.8505
Loa Loa (eye worm)	alpha-tubulin	0.0435	0.6459	0.553
Echinococcus granulosus	Tubulin beta 2C chain	0.0577	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0577	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0577	1	1
Schistosoma mansoni	tubulin subunit alpha	0.0435	0.6459	0.3886
Loa Loa (eye worm)	hypothetical protein	0.0344	0.4208	0.2689
Loa Loa (eye worm)	hypothetical protein	0.0435	0.6459	0.553
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0577	1	1
Trichomonas vaginalis	tubulin, putative	0.0179	0.008	0.008
Echinococcus granulosus	tubulin alpha 1C chain	0.0435	0.6459	0.437
Leishmania major	beta tubulin	0.0577	1	1
Leishmania major	gamma-tubulin	0.0355	0.4461	0.0817
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0435	0.6459	0.6459
Echinococcus granulosus	beta tubulin	0.0577	1	1
Trypanosoma brucei	alpha tubulin	0.0435	0.6459	0.6459
Loa Loa (eye worm)	tubulin alpha 2	0.0286	0.2749	0.0847
Loa Loa (eye worm)	tubulin beta-2A chain	0.0577	1	1
Echinococcus granulosus	tubulin alpha chain	0.0435	0.6459	0.437
Trypanosoma brucei	epsilon tubulin	0.0324	0.371	0.371
Echinococcus multilocularis	tubulin alpha 1C chain	0.0435	0.6459	0.437
Echinococcus multilocularis	tubulin alpha chain	0.0435	0.6459	0.437
Leishmania major	beta tubulin	0.0577	1	1
Echinococcus granulosus	tubulin alpha chain	0.0435	0.6459	0.437
Schistosoma mansoni	tubulin subunit beta	0.0577	1	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0435	0.6459	0.3607
Giardia lamblia	Beta tubulin	0.0577	1	1
Leishmania major	beta tubulin	0.0577	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0435	0.6459	0.437
Trichomonas vaginalis	tubulin alpha chain, putative	0.0577	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0577	1	1
Loa Loa (eye worm)	hypothetical protein	0.0286	0.2749	0.0847
Echinococcus multilocularis	tubulin alpha 1C chain	0.0435	0.6459	0.437
Trypanosoma brucei	alpha tubulin	0.0435	0.6459	0.6459
Echinococcus multilocularis	tubulin alpha 3 chain	0.0435	0.6459	0.437
Loa Loa (eye worm)	BEN-1 protein	0.0577	1	1
Brugia malayi	Tubulin gamma chain	0.0355	0.4461	0.4461
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0435	0.6459	0.6459
Trypanosoma cruzi	alpha tubulin, putative	0.0435	0.6459	0.4129
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0259	0.2078	0.2078
Trypanosoma brucei	epsilon tubulin	0.0354	0.445	0.445
Schistosoma mansoni	tubulin subunit beta	0.0577	1	1
Toxoplasma gondii	alpha tubulin TUBA1	0.0435	0.6459	0.6434
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0435	0.6459	0.437
Brugia malayi	alpha-tubulin	0.0435	0.6459	0.6459
Trypanosoma brucei	zeta tubulin, putative	0.046	0.7085	0.7085
Schistosoma mansoni	tubulin subunit gamma	0.0355	0.4461	0.0436
Giardia lamblia	Beta tubulin	0.0577	1	1
Trypanosoma brucei	beta tubulin	0.0577	1	1
Trypanosoma brucei	epsilon tubulin	0.0354	0.445	0.445
Brugia malayi	Tubulin alpha chain	0.0435	0.6459	0.6459
Leishmania major	beta tubulin	0.0577	1	1
Brugia malayi	tubulin alpha-2 chain	0.0435	0.6459	0.6459
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Leishmania major	beta tubulin	0.0577	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0577	1	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0435	0.6459	0.437
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Trichomonas vaginalis	tubulin gamma chain, putative	0.0355	0.4461	0.4461
Echinococcus multilocularis	beta tubulin	0.0577	1	1
Leishmania major	epsilon tubulin, putative	0.0354	0.445	0.0798
Echinococcus multilocularis	Tubulin beta 2C chain	0.0577	1	1
Brugia malayi	Trypsin family protein	0.0344	0.4208	0.4208
Leishmania major	beta tubulin	0.0577	1	1
Brugia malayi	beta-tubulin, identical	0.0577	1	1
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0335	0.3968	0.3926
Trypanosoma brucei	alpha tubulin	0.0435	0.6459	0.6459
Schistosoma mansoni	tubulin subunit alpha	0.0435	0.6459	0.3886
Leishmania major	beta tubulin	0.0577	1	1
Leishmania major	beta tubulin	0.0577	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0435	0.6459	0.6459
Echinococcus multilocularis	Tubulin beta 2C chain	0.0577	1	1
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Schistosoma mansoni	tubulin subunit beta	0.0577	1	1
Leishmania major	alpha tubulin	0.0435	0.6459	0.4129
Echinococcus granulosus	tubulin alpha chain	0.0435	0.6459	0.437
Plasmodium falciparum	alpha tubulin 2	0.0435	0.6459	0.3619
Trypanosoma cruzi	zeta tubulin, putative	0.046	0.7085	0.5167
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0286	0.2749	0.2749
Brugia malayi	Tubulin alpha-2 chain	0.0435	0.6459	0.6459
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0435	0.6459	0.437
Trypanosoma brucei	zeta tubulin	0.046	0.7085	0.7085
Trypanosoma brucei	beta tubulin	0.0577	1	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0354	0.445	0.445
Trypanosoma cruzi	beta tubulin, putative	0.0577	1	1
Schistosoma mansoni	alpha tubulin	0.0435	0.6459	0.3886

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 153 nM	Inhibitory activity against human thrombin (using Chromozym TH as the substrate)	ChEMBL.	10794696
Ki (binding)	= 153 nM	Inhibitory activity against human thrombin (using Chromozym TH as the substrate)	ChEMBL.	10794696
Ki (binding)	= 1425 nM	Inhibitory activity against human trypsin (using Chromozym TH as the substrate)	ChEMBL.	10794696
Ki (binding)	= 1425 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

ChEMBL: CHEMBL53304
PubChem: 10804436
PubChem: 3610043
PubChem: 5874557

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 76531