TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.466 | Formula: C16H25N5O4S
H donors: 5 H acceptors: 5 LogP: 1.44 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCNS(=O)(=O)c1ccc2c(c1)[nH]c(n2)NC(=O)NCCO
InChi: 1S/C16H25N5O4S/c1-2-3-4-5-8-18-26(24,25)12-6-7-13-14(11-12)20-15(19-13)21-16(23)17-9-10-22/h6-7,11,18,22H,2-5,8-10H2,1H3,(H3,17,19,20,21,23)
InChiKey: NXKPLRKMFPAZPM-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

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0187	0.0187
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0257	0.0086
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0042	0.0257	0.0238
Plasmodium vivax	RNA helicase-1, putative	0.0303	0.8373	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0257	0.0086
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0266	0.7211	0.8603
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0257	0.0257
Brugia malayi	glutaminase DH11.1	0.0291	0.7998	0.9552
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0257	0.0257
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0257	0.0307
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0257	0.0257
Loa Loa (eye worm)	hypothetical protein	0.0303	0.8373	0.8373
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0303	0.8373	0.8373
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0257	0.0307
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0793	0.074
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0257	0.0257
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0257	0.0086
Trichomonas vaginalis	esterase, putative	0.0042	0.0257	0.0086
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0257	0.0086
Loa Loa (eye worm)	glutaminase	0.0291	0.7998	0.7998
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0257	0.0307
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0257	0.0238
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0059	0.0793	0.0793
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0039	0.0187	0.0223
Echinococcus multilocularis	snurportin 1	0.0356	1	1
Echinococcus granulosus	mitogen activated protein kinase	0.0059	0.0793	0.0793
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0059	0.0793	0.074
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0042	0.0257	0.0238
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0257	0.0257
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0303	0.8373	1
Brugia malayi	beta-lactamase family protein	0.0042	0.0257	0.0307
Treponema pallidum	ATP-dependent RNA helicase	0.0303	0.8373	0.5
Brugia malayi	eukaryotic initiation factor 4A	0.0303	0.8373	1
Echinococcus multilocularis	mitogen activated protein kinase	0.0059	0.0793	0.0793
Mycobacterium tuberculosis	Probable hydrolase	0.0042	0.0257	0.0238
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0303	0.8373	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0257	0.0257
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.0793	0.074
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0303	0.8373	1
Loa Loa (eye worm)	inositol-1	0.0039	0.0187	0.0187
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0793	0.074
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0303	0.8373	1
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0303	0.8373	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0257	0.0257
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0257	0.0257
Mycobacterium ulcerans	esterase/lipase LipP	0.0042	0.0257	0.009
Mycobacterium ulcerans	lipase LipD	0.0042	0.0257	0.009
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0257	0.0257
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0059	0.0793	0.0793
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0257	0.0238
Leishmania major	eukaryotic initiation factor 4a, putative	0.0303	0.8373	1
Schistosoma mansoni	glutaminase	0.0291	0.7998	0.7998
Leishmania major	hypothetical protein, conserved	0.0042	0.0257	0.0086
Echinococcus multilocularis	inositol monophosphatase 1	0.0039	0.0187	0.0187
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0793	0.074
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0257	0.0257
Echinococcus granulosus	mitogen activated protein kinase 3	0.0059	0.0793	0.0793
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0303	0.8373	1
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0059	0.0793	0.074
Toxoplasma gondii	ABC1 family protein	0.0042	0.0257	0.0307
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0303	0.8373	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0257	0.0257
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0303	0.8373	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0257	0.0086
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0059	0.0793	0.074
Trichomonas vaginalis	glutaminase, putative	0.0291	0.7998	0.9541
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0303	0.8373	0.8373
Schistosoma mansoni	inositol monophosphatase	0.0039	0.0187	0.0187
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0303	0.8373	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0257	0.0086
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0257	0.0086
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0257	0.009
Mycobacterium leprae	Probable lipase LipE	0.0042	0.0257	1
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0303	0.8373	1
Trypanosoma brucei	protein kinase, putative	0.0059	0.0793	0.0947
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0059	0.0793	0.0947
Brugia malayi	beta-lactamase	0.0042	0.0257	0.0307
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0042	0.0257	0.009
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0257	0.0257
Mycobacterium ulcerans	glutaminase	0.0291	0.7998	1
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0257	0.0238
Schistosoma mansoni	hypothetical protein	0.0356	1	1
Mycobacterium leprae	conserved hypothetical protein	0.0042	0.0257	1
Brugia malayi	RNA, U transporter 1	0.0095	0.1906	0.2276
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0303	0.8373	0.8373
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0059	0.0793	0.0947
Brugia malayi	beta-lactamase family protein	0.0042	0.0257	0.0307
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0039	0.0187	0.5
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0303	0.8373	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0042	0.0257	0.0238
Trichomonas vaginalis	CMGC family protein kinase	0.0059	0.0793	0.074
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0059	0.0793	0.074
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0042	0.0257	0.0238
Echinococcus granulosus	inositol monophosphatase 1	0.0039	0.0187	0.0187
Mycobacterium tuberculosis	Probable esterase LipL	0.0042	0.0257	0.0238
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0059	0.0793	0.074
Brugia malayi	MAP kinase sur-1	0.0059	0.0793	0.0947
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0039	0.0187	0.0223
Leishmania major	eukaryotic initiation factor 4a, putative	0.0303	0.8373	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0303	0.8373	0.8373
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0303	0.8373	0.8373
Brugia malayi	Inositol-1	0.0039	0.0187	0.0223
Loa Loa (eye worm)	glutaminase 2	0.0291	0.7998	0.7998
Schistosoma mansoni	serine/threonine protein kinase	0.0059	0.0793	0.0793
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0303	0.8373	0.8373
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0356	1	1
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0303	0.8373	1
Mycobacterium ulcerans	beta-lactamase	0.0042	0.0257	0.009
Mycobacterium tuberculosis	Probable lipase LipD	0.0042	0.0257	0.0238

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.62 mM	Inhibition of human acrosin using N-alpha-benzoyl-DL-arginine para-nitroanilide-HCl as substrate after 3 hrs by spectrophotometry	ChEMBL.	23220646

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: CHEMBL2316078

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 1739991