TDR Targets

Basic information

Technical information

TDR Targets ID: 206975
Name: 3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-o xopiperidin-1-yl]methyl]benzenecarboximidamid e
MW: 436.527 | Formula: C23H24N4O3S
H donors: 2 H acceptors: 3 LogP: 2.65 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C1N(CCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N
InChi: 1S/C23H24N4O3S/c24-22(25)19-8-3-5-16(13-19)15-27-12-4-9-21(23(27)28)26-31(29,30)20-11-10-17-6-1-2-7-18(17)14-20/h1-3,5-8,10-11,13-14,21,26H,4,9,12,15H2,(H3,24,25)/t21-/m0/s1
InChiKey: GCVLSDAEZKCYJT-NRFANRHFSA-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

3-[[(3S)-3-(2-naphthylsulfonylamino)-2-oxo-1-piperidyl]methyl]benzamidine
3-[[(3S)-3-(2-naphthalenylsulfonylamino)-2-oxo-1-piperidinyl]methyl]benzamidine
3-[[(3S)-3-(naphthalen-2-ylsulfonylamino)-2-oxo-piperidin-1-yl]methyl]benzenecarboximidamide
3-[[(3S)-2-keto-3-(2-naphthylsulfonylamino)piperidino]methyl]benzamidine
3-[[(3S)-3-(2-naphthylsulfonylamino)-2-oxo-1-piperidinyl]methyl]benzamidine
3-[[(3S)-2-keto-3-(2-naphthylsulfonylamino)-1-piperidyl]methyl]benzamidine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Bos taurus	Trypsin II	Starlite/ChEMBL	References
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	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
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
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 mansoni	subfamily S1A unassigned peptidase (S01 family)	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	Enteropeptidase, putative	Trypsin II	247 aa	267 aa	26.2 %
Echinococcus granulosus	glycoprotein Antigen 5	Trypsin II	247 aa	301 aa	22.3 %
Drosophila melanogaster	Jonah 65Aiii	Trypsin II	247 aa	238 aa	32.8 %
Drosophila melanogaster	CG10405 gene product from transcript CG10405-RB	Trypsin II	247 aa	254 aa	33.1 %
Schistosoma japonicum	ko:K09637 transmembrane protease, serine 6, putative	Trypsin II	247 aa	242 aa	29.8 %
Drosophila melanogaster	CG30323 gene product from transcript CG30323-RB	Trypsin II	247 aa	212 aa	23.6 %
Drosophila melanogaster	CG31326 gene product from transcript CG31326-RA	Trypsin II	247 aa	249 aa	23.7 %
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	Trypsin II	247 aa	287 aa	27.2 %
Drosophila melanogaster	CG30083 gene product from transcript CG30083-RB	Trypsin II	247 aa	205 aa	30.2 %
Drosophila melanogaster	CG4815 gene product from transcript CG4815-RA	Trypsin II	247 aa	208 aa	27.4 %
Drosophila melanogaster	CG18180 gene product from transcript CG18180-RA	Trypsin II	247 aa	234 aa	31.2 %
Drosophila melanogaster	CG34436 gene product from transcript CG34436-RA	Trypsin II	247 aa	213 aa	24.9 %
Drosophila melanogaster	CG33458 gene product from transcript CG33458-RA	Trypsin II	247 aa	255 aa	29.4 %
Drosophila melanogaster	CG3505 gene product from transcript CG3505-RA	Trypsin II	247 aa	236 aa	30.1 %
Echinococcus granulosus	enteropeptidase	Trypsin II	247 aa	227 aa	26.4 %
Echinococcus multilocularis	glycoprotein Antigen 5	Trypsin II	247 aa	302 aa	23.2 %
Drosophila melanogaster	CG5909 gene product from transcript CG5909-RA	Trypsin II	247 aa	257 aa	28.8 %
Drosophila melanogaster	CG30288 gene product from transcript CG30288-RC	Trypsin II	247 aa	248 aa	28.6 %
Echinococcus granulosus	Mastin	Trypsin II	247 aa	306 aa	25.2 %
Schistosoma japonicum	Transmembrane protease, serine 9, putative	Trypsin II	247 aa	246 aa	24.8 %
Drosophila melanogaster	Spatzle-Processing Enzyme	Trypsin II	247 aa	269 aa	27.5 %
Drosophila melanogaster	CG14990 gene product from transcript CG14990-RA	Trypsin II	247 aa	238 aa	30.2 %
Drosophila melanogaster	CG30287 gene product from transcript CG30287-RA	Trypsin II	247 aa	251 aa	27.1 %
Drosophila melanogaster	CG9673 gene product from transcript CG9673-RB	Trypsin II	247 aa	258 aa	26.4 %
Drosophila melanogaster	CG9733 gene product from transcript CG9733-RB	Trypsin II	247 aa	262 aa	31.3 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin II	247 aa	217 aa	23.0 %
Echinococcus multilocularis	transmembrane protease serine 3	Trypsin II	247 aa	233 aa	34.8 %
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Trypsin II	247 aa	302 aa	25.5 %
Drosophila melanogaster	CG31220 gene product from transcript CG31220-RB	Trypsin II	247 aa	224 aa	29.5 %
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	Trypsin II	247 aa	287 aa	27.2 %
Drosophila melanogaster	CG18420 gene product from transcript CG18420-RA	Trypsin II	247 aa	233 aa	28.3 %
Echinococcus multilocularis	enteropeptidase	Trypsin II	247 aa	227 aa	26.0 %
Echinococcus granulosus	transmembrane protease serine 3	Trypsin II	247 aa	233 aa	34.3 %
Drosophila melanogaster	CG31267 gene product from transcript CG31267-RA	Trypsin II	247 aa	263 aa	32.7 %
Schistosoma japonicum	ko:K01346 pancreatic elastase II [EC3.4.21.71], putative	Trypsin II	247 aa	303 aa	24.8 %
Echinococcus multilocularis	Mastin	Trypsin II	247 aa	306 aa	25.5 %
Onchocerca volvulus		Trypsin II	247 aa	257 aa	26.5 %
Drosophila melanogaster	Jonah 66Ci	Trypsin II	247 aa	237 aa	30.4 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin II	247 aa	239 aa	22.2 %
Drosophila melanogaster	CG3916 gene product from transcript CG3916-RA	Trypsin II	247 aa	257 aa	33.5 %
Drosophila melanogaster	CG17239 gene product from transcript CG17239-RB	Trypsin II	247 aa	224 aa	34.4 %
Schistosoma mansoni	cercarial elastase (S01 family)	Trypsin II	247 aa	217 aa	23.0 %
Drosophila melanogaster	CG11313 gene product from transcript CG11313-RC	Trypsin II	247 aa	223 aa	33.2 %
Drosophila melanogaster	CG4914 gene product from transcript CG4914-RA	Trypsin II	247 aa	244 aa	37.3 %
Drosophila melanogaster	CG33465 gene product from transcript CG33465-RC	Trypsin II	247 aa	203 aa	20.7 %
Onchocerca volvulus		Trypsin II	247 aa	258 aa	22.9 %
Drosophila melanogaster	Jonah 65Aii	Trypsin II	247 aa	237 aa	35.4 %
Schistosoma mansoni	aminopeptidase PILS (M01 family)	Trypsin II	247 aa	298 aa	24.5 %
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Trypsin II	247 aa	247 aa	34.0 %
Drosophila melanogaster	CG13744 gene product from transcript CG13744-RA	Trypsin II	247 aa	250 aa	31.6 %
Drosophila melanogaster	CG32277 gene product from transcript CG32277-RA	Trypsin II	247 aa	240 aa	32.9 %
Drosophila melanogaster	Jonah 99Ci	Trypsin II	247 aa	268 aa	32.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Loa Loa (eye worm)	phosphatidylinositol 3	0.0092	0.0405	0.6557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0092	0.0405	0.0405
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0092	0.0405	1
Brugia malayi	Trypsin family protein	0.012	0.0618	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0052	0.0092	0.1488
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0092	0.0405	0.6557
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.0618	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.0618	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0092	0.1488
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.0092	0.1488
Trypanosoma cruzi	target of rapamycin kinase 3	0.0092	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0052	0.0092	0.0092
Loa Loa (eye worm)	hypothetical protein	0.012	0.0618	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0464	0.3294	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0058	0.0138	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0058	0.0138	0.3411
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0092	0.0405	0.0978
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0092	0.0405	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0092	0.0405	0.0405
Trichomonas vaginalis	conserved hypothetical protein	0.0058	0.0138	0.3411
Onchocerca volvulus		0.012	0.0618	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0058	0.0138	0.1478
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.0092	0.1488
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0092	0.0405	0.0405
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0092	0.0405	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0092	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0092	0.0405	0.0405
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1326	1	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0052	0.0092	0.0092
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Giardia lamblia	GTOR	0.0092	0.0405	0.5
Leishmania major	hypothetical protein, conserved	0.0482	0.3432	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0052	0.0092	0.1488
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0138	0.2237
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0092	0.0405	0.6557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0092	0.0405	0.6557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Echinococcus multilocularis	serine protein kinase ATM	0.0052	0.0092	0.0092
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0092	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.0618	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0092	0.0405	0.6557
Echinococcus granulosus	serine protein kinase ATM	0.0052	0.0092	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0092	0.0405	0.0978
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0092	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0092	0.0405	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0092	0.0405	0.6557

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.3 uM	Compound was evaluated for the inhibition of human Coagulation factor Xa	ChEMBL.	10479288
Ki (binding)	= 1.3 uM	Compound was evaluated for the inhibition of human Coagulation factor Xa	ChEMBL.	10479288
Ki (binding)	> 2.9 uM	Inhibitory activity against bovine pancreatic trypsin	ChEMBL.	10479288
Ki (binding)	> 2.9 uM	Inhibitory activity against bovine pancreatic trypsin	ChEMBL.	10479288
Ki (binding)	> 4 uM	Inhibition of human thrombin	ChEMBL.	10479288
Ki (binding)	> 4 uM	Inhibition of human thrombin	ChEMBL.	10479288

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: CHEMBL118836
PubChem: 10503075

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 206975