TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.446 | Formula: C20H19N3O6S
H donors: 2 H acceptors: 6 LogP: 2.9 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)C(N(S(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccc(cc1)[N+](=O)[O-])C
InChi: 1S/C20H19N3O6S/c1-14(20(24)21-25)22(13-15-6-9-18(10-7-15)23(26)27)30(28,29)19-11-8-16-4-2-3-5-17(16)12-19/h2-12,14,25H,13H2,1H3,(H,21,24)
InChiKey: MVKXNUAZLQCMIS-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Clostridium perfringens (strain 13 / Type A)	Microbial collagenase	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
Echinococcus multilocularis	protein jagged 1	0.0042	0.0045	0.0734
Echinococcus multilocularis	protein jagged 2	0.0042	0.0045	0.0734
Brugia malayi	Trypsin family protein	0.022	0.1084	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.044	0.3977
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Brugia malayi	Calcium binding EGF domain containing protein	0.0042	0.0045	0.0292
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0038	0.0023	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0109	0.044	0.3977
Brugia malayi	Trypsin family protein	0.0038	0.0023	0.0083
Schistosoma mansoni	hypothetical protein	0.0042	0.0045	0.029
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0023	0.0083
Echinococcus granulosus	protein jagged 1	0.0042	0.0045	0.0734
Schistosoma mansoni	cercarial elastase (S01 family)	0.0038	0.0023	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Loa Loa (eye worm)	TK/ROR protein kinase	0.0036	0.0014	0.0002
Schistosoma mansoni	cercarial elastase (S01 family)	0.0038	0.0023	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0014	0.0002
Onchocerca volvulus	Slit protein homolog	0.0042	0.0045	0.029
Brugia malayi	EGF-like domain containing protein	0.0042	0.0045	0.0292
Brugia malayi	Protein kinase domain containing protein	0.0036	0.0014	0.0002
Loa Loa (eye worm)	trypsin family protein	0.0038	0.0023	0.0083
Schistosoma mansoni	notch	0.0042	0.0045	0.029
Onchocerca volvulus		0.0038	0.0023	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0109	0.044	1
Brugia malayi	Trypsin family protein	0.0038	0.0023	0.0083
Schistosoma mansoni	hypothetical protein	0.0038	0.0023	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0038	0.0023	0.0081
Schistosoma mansoni	egf-like domain protein	0.0109	0.044	0.3975
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0023	0.0083
Echinococcus multilocularis	tissue type plasminogen activator	0.0036	0.0014	0.0006
Echinococcus granulosus	slit 2 protein	0.0042	0.0045	0.0734
Echinococcus multilocularis	neurogenic locus protein delta	0.0042	0.0045	0.0734
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0109	0.044	0.3975
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0038	0.0023	0.0209
Onchocerca volvulus		0.0042	0.0045	0.029
Echinococcus granulosus	neurogenic locus notch protein	0.0042	0.0045	0.0734
Echinococcus multilocularis	Tolloid protein 1	0.0109	0.044	1
Echinococcus multilocularis	notch	0.0042	0.0045	0.0734
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0036	0.0014	0.5
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0038	0.0023	0.0081
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0023	0.0083
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0109	0.044	0.3977
Onchocerca volvulus		0.0038	0.0023	0.0081
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0042	0.0045	0.029
Onchocerca volvulus		0.0038	0.0023	0.0081
Brugia malayi	EGF-like domain containing protein	0.0042	0.0045	0.0292
Onchocerca volvulus		0.0042	0.0045	0.029
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0109	0.044	0.3977
Schistosoma mansoni	hypothetical protein	0.0042	0.0045	0.029
Echinococcus multilocularis	neurogenic locus notch protein	0.0042	0.0045	0.0734
Echinococcus multilocularis	glycoprotein Antigen 5	0.0038	0.0023	0.0209
Schistosoma mansoni	notch	0.0042	0.0045	0.029
Onchocerca volvulus	Arrow homolog	0.0109	0.044	0.3975
Brugia malayi	hypothetical protein	0.0038	0.0023	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0023	0.0083
Brugia malayi	Delta serrate ligand family protein	0.0042	0.0045	0.0292
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0109	0.044	1
Brugia malayi	EGF-like domain containing protein	0.0042	0.0045	0.0292
Onchocerca volvulus		0.0042	0.0045	0.029
Onchocerca volvulus		0.0042	0.0045	0.029
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0014	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0038	0.0023	0.0081
Echinococcus granulosus	neurogenic locus notch protein	0.0042	0.0045	0.0734
Loa Loa (eye worm)	hypothetical protein	0.022	0.1084	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.044	0.3977
Echinococcus granulosus	enteropeptidase	0.0038	0.0023	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0038	0.0023	0.0209
Brugia malayi	Trypsin-like protease protein 5	0.0038	0.0023	0.0083
Brugia malayi	Kringle domain containing protein	0.0036	0.0014	0.0002
Onchocerca volvulus		0.0182	0.0863	0.7935
Schistosoma mansoni	hypothetical protein	0.0042	0.0045	0.029
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.0033	0.018
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Mycobacterium ulcerans	imidazoleglycerol-phosphate dehydratase	0.175	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0038	0.0023	0.0081
Onchocerca volvulus	Putative cubilin	0.0042	0.0045	0.029
Loa Loa (eye worm)	hypothetical protein	0.022	0.1084	1
Onchocerca volvulus		0.022	0.1084	1
Echinococcus granulosus	fibropellin Ia	0.0042	0.0045	0.0734
Brugia malayi	Calcium binding EGF domain containing protein	0.0109	0.044	0.3977
Echinococcus multilocularis	enteropeptidase	0.0038	0.0023	0.0209
Schistosoma mansoni	notch	0.0042	0.0045	0.029
Brugia malayi	Calcium binding EGF domain containing protein	0.0042	0.0045	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Echinococcus granulosus	glycoprotein Antigen 5	0.0038	0.0023	0.0209
Brugia malayi	EGF-like domain containing protein	0.0042	0.0045	0.0292
Echinococcus multilocularis	Mastin	0.0038	0.0023	0.0209
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0042	0.0045	0.0734
Onchocerca volvulus		0.0038	0.0023	0.0081
Echinococcus granulosus	protein jagged 2	0.0042	0.0045	0.0734
Schistosoma mansoni	notch	0.0042	0.0045	0.029
Brugia malayi	Trypsin family protein	0.0038	0.0023	0.0083
Schistosoma mansoni	hypothetical protein	0.0042	0.0045	0.029
Schistosoma mansoni	notch	0.0042	0.0045	0.029
Schistosoma mansoni	cercarial elastase (S01 family)	0.0038	0.0023	0.0081
Echinococcus multilocularis	neurogenic locus notch protein	0.0042	0.0045	0.0734
Schistosoma mansoni	notch	0.0042	0.0045	0.029
Onchocerca volvulus		0.0042	0.0045	0.029
Echinococcus granulosus	neurogenic locus protein delta	0.0042	0.0045	0.0734
Onchocerca volvulus		0.0038	0.0023	0.0081
Echinococcus multilocularis	neural cadherin	0.0042	0.0045	0.0734
Echinococcus multilocularis	laminin	0.0109	0.044	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0023	0.0083
Schistosoma mansoni	hypothetical protein	0.0042	0.0045	0.029
Schistosoma mansoni	slit	0.0042	0.0045	0.029
Brugia malayi	Cadherin domain containing protein	0.0042	0.0045	0.0292
Echinococcus granulosus	Tolloid protein 1	0.0109	0.044	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0038	0.0023	0.0081
Schistosoma mansoni	cercarial elastase (S01 family)	0.0038	0.0023	0.0081
Echinococcus granulosus	Mastin	0.0038	0.0023	0.0209
Onchocerca volvulus	Neurogenic locus notch homolog	0.0042	0.0045	0.029
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0038	0.0023	0.0081
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0038	0.0023	0.0081
Brugia malayi	EGF-like domain containing protein	0.0042	0.0045	0.0292
Echinococcus granulosus	laminin	0.0109	0.044	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0038	0.0023	0.0081
Schistosoma mansoni	hypothetical protein	0.0042	0.0045	0.029
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.022	0.1084	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Toxoplasma gondii	EGF family domain-containing protein	0.0042	0.0045	0.0729
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Echinococcus granulosus	neural cadherin	0.0042	0.0045	0.0734
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.0365	0.1929	0.5
Loa Loa (eye worm)	Notch2	0.0042	0.0045	0.0292
Echinococcus multilocularis	fibrillin 1	0.0109	0.044	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0038	0.0023	0.0081
Echinococcus multilocularis	neurogenic locus protein delta	0.0042	0.0045	0.0734
Plasmodium falciparum	cysteine repeat modular protein 1	0.0036	0.0014	0.5
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0109	0.044	0.3977
Brugia malayi	EGF-like domain containing protein	0.0042	0.0045	0.0292
Schistosoma mansoni	cercarial elastase (S01 family)	0.0038	0.0023	0.0081
Echinococcus granulosus	protein jagged 1	0.0042	0.0045	0.0734
Leishmania major	hypothetical protein, conserved	0.0036	0.0014	0.5
Echinococcus granulosus	protein jagged 2	0.0042	0.0045	0.0734
Echinococcus multilocularis	fibropellin Ia	0.0042	0.0045	0.0734
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0038	0.0023	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0109	0.044	0.3977
Echinococcus granulosus	neurogenic locus notch protein 4	0.0042	0.0045	0.0734
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0042	0.0045	0.029
Brugia malayi	Calcium binding EGF domain containing protein	0.0042	0.0045	0.0292
Echinococcus granulosus	transmembrane protease serine 3	0.0038	0.0023	0.0209
Schistosoma mansoni	laminin gamma-3 chain	0.0042	0.0045	0.029
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.0033	0.018
Brugia malayi	GCC2 and GCC3 family protein	0.0042	0.0045	0.0292
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0042	0.0045	0.0734
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Schistosoma mansoni	hypothetical protein	0.0038	0.0023	0.0081
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0038	0.0023	0.0081
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0038	0.0023	0.0081
Schistosoma mansoni	septate junction protein	0.0042	0.0045	0.029
Brugia malayi	Cadherin domain containing protein	0.0042	0.0045	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Brugia malayi	Fibulin-1 precursor	0.0109	0.044	0.3977
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Echinococcus multilocularis	protein jagged 1	0.0042	0.0045	0.0734
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0	0.5
Brugia malayi	notch-like transmembrane receptor	0.0042	0.0045	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Schistosoma mansoni	cell polarity protein	0.0042	0.0045	0.029
Loa Loa (eye worm)	notch protein	0.0042	0.0045	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0109	0.044	0.3977
Brugia malayi	Muscle positioning protein 4	0.0042	0.0045	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Mycobacterium leprae	Probable imidazole glycerol-phosphate dehydratase HisB	0.0863	0.4831	0.5
Giardia lamblia	High cysteine protein	0.0042	0.0045	0.5
Echinococcus granulosus	delta-like protein 1	0.0042	0.0045	0.0734
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0045	0.0292
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.022	0.1084	1
Brugia malayi	EGF-like domain containing protein	0.0042	0.0045	0.0292
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0042	0.0045	0.0292
Echinococcus granulosus	notch	0.0042	0.0045	0.0734
Schistosoma mansoni	hypothetical protein	0.0042	0.0045	0.029
Echinococcus multilocularis	transmembrane protease serine 3	0.0038	0.0023	0.0209
Loa Loa (eye worm)	hypothetical protein	0.0109	0.044	0.3977
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0038	0.0023	0.0083
Echinococcus granulosus	tissue type plasminogen activator	0.0036	0.0014	0.0006
Echinococcus multilocularis	slit 2 protein	0.0042	0.0045	0.0734
Schistosoma mansoni	cercarial elastase (S01 family)	0.0038	0.0023	0.0081

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 8 uM	Inhibition of Clostridium histolyticum collagenase using a linear regression program	ChEMBL.	10743957
Ki (binding)	= 8 uM	Inhibition of Clostridium histolyticum collagenase using a linear regression program	ChEMBL.	10743957

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

No external resources registered for this compound

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 253269