TDR Targets

Basic information

Technical information

TDR Targets ID: 63506
Name: N-[2-(3-carbamimidoylphenoxy)-5-(trifluoromet hyl)phenyl]-4-(2-sulfamoylphenyl)benzamide
MW: 554.54 | Formula: C27H21F3N4O4S
H donors: 3 H acceptors: 3 LogP: 4.33 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: O=C(c1ccc(cc1)c1ccccc1S(=O)(=O)N)Nc1cc(ccc1Oc1cccc(c1)C(=N)N)C(F)(F)F
InChi: 1S/C27H21F3N4O4S/c28-27(29,30)19-12-13-23(38-20-5-3-4-18(14-20)25(31)32)22(15-19)34-26(35)17-10-8-16(9-11-17)21-6-1-2-7-24(21)39(33,36)37/h1-15H,(H3,31,32)(H,34,35)(H2,33,36,37)
InChiKey: FCEQWUOAIRVQKP-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

N-[2-(3-amidinophenoxy)-5-(trifluoromethyl)phenyl]-4-(2-sulfamoylphenyl)benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0014	0.0274	0.0274
Trypanosoma brucei	multidrug resistance protein E	0.0014	0.0274	0.5
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0016	0.5242	0.5108
Schistosoma mansoni	hypothetical protein	0.0018	1	1
Giardia lamblia	ABC transporter, putative	0.0014	0.0274	1
Schistosoma mansoni	egf-like domain protein	0.0016	0.5242	0.5108
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0016	0.5242	0.5242
Giardia lamblia	MRP-like ABC transporter	0.0014	0.0274	1
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0016	0.5242	0.5108
Leishmania major	hypothetical protein, conserved	0.0018	1	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.5242	0.5242
Loa Loa (eye worm)	hypothetical protein	0.0016	0.5242	0.5242
Brugia malayi	Fibulin-1 precursor	0.0016	0.5242	0.5108
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0274	0.0274
Echinococcus multilocularis	laminin	0.0016	0.5242	0.5108
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0018	1	0.5
Loa Loa (eye worm)	TK/ROR protein kinase	0.0018	1	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0014	0.0274	0.5
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0016	0.5242	0.5242
Echinococcus granulosus	tissue type plasminogen activator	0.0018	1	1
Brugia malayi	Kringle domain containing protein	0.0018	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0274	0.5
Echinococcus granulosus	laminin	0.0016	0.5242	0.5108
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0274	0.5
Echinococcus multilocularis	Tolloid protein 1	0.0016	0.5242	0.5108
Entamoeba histolytica	ABC transporter, putative	0.0014	0.0274	0.5
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0016	0.5242	0.5108
Loa Loa (eye worm)	hypothetical protein	0.0016	0.5242	0.5242
Giardia lamblia	Multidrug resistance-associated protein 1	0.0014	0.0274	1
Echinococcus multilocularis	fibrillin 1	0.0016	0.5242	0.5108
Giardia lamblia	Multidrug resistance-associated protein 1	0.0014	0.0274	1
Entamoeba histolytica	hypothetical protein	0.0014	0.0274	0.5
Trypanosoma brucei	p-glycoprotein	0.0014	0.0274	0.5
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0014	0.0274	0.5
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0016	0.5242	0.5242
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0274	0.0274
Trypanosoma cruzi	hypothetical protein, conserved	0.0018	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0274	0.5
Toxoplasma gondii	kringle domain-containing protein	0.0018	1	1
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0014	0.0274	0.5
Entamoeba histolytica	multidrug resistance protein, putative	0.0014	0.0274	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0016	0.5242	0.5108
Loa Loa (eye worm)	hypothetical protein	0.0016	0.5242	0.5242
Onchocerca volvulus		0.0018	1	1
Echinococcus granulosus	Tolloid protein 1	0.0016	0.5242	0.5108
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0016	0.5242	0.5108
Plasmodium falciparum	cysteine repeat modular protein 1	0.0018	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.5242	0.5242
Loa Loa (eye worm)	hypothetical protein	0.0018	1	1
Echinococcus multilocularis	tissue type plasminogen activator	0.0018	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.5 nM	Tested in vitro for the inhibitory activity against Coagulation factor Xa	ChEMBL.	12039584
IC50 (binding)	= 2.5 nM	Tested in vitro for the inhibitory activity against Coagulation factor Xa	ChEMBL.	12039584

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

PubChem: 22596324

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 63506