TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 325.383 | Formula: C14H19N3O4S
H donors: 1 H acceptors: 3 LogP: 1.77 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#CN1C[C@@H](C[C@H]1C)NS(=O)(=O)c1cc(OC)ccc1OC
InChi: 1S/C14H19N3O4S/c1-10-6-11(8-17(10)9-15)16-22(18,19)14-7-12(20-2)4-5-13(14)21-3/h4-5,7,10-11,16H,6,8H2,1-3H3/t10-,11-/m1/s1
InChiKey: OBODFDBEYMKZMM-GHMZBOCLSA-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
Brugia malayi	Cathepsin L-like precursor	0.0081	0.103	0.103
Echinococcus multilocularis	cathepsin L cysteine protease	0.0081	0.103	0.103
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0245	0.5825	0.5345
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0245	0.5825	0.4997
Loa Loa (eye worm)	cysteine protease	0.0081	0.103	0.103
Brugia malayi	Cathepsin L-like precursor	0.0081	0.103	0.103
Onchocerca volvulus		0.0081	0.103	0.08
Brugia malayi	Cathepsin L-like precursor	0.0081	0.103	0.103
Echinococcus multilocularis	pyruvate kinase	0.0306	0.7613	0.7613
Brugia malayi	Cathepsin L-like precursor	0.0081	0.103	0.103
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.103	0.08
Brugia malayi	cathepsin L-like precursor	0.0054	0.025	0.025
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0081	0.103	0.08
Brugia malayi	Cathepsin L-like precursor	0.0081	0.103	0.103
Loa Loa (eye worm)	hypothetical protein	0.0271	0.6572	0.6572
Onchocerca volvulus	Cathepsin L homolog	0.0081	0.103	0.08
Onchocerca volvulus		0.0081	0.103	0.08
Plasmodium vivax	pyruvate kinase 2, putative	0.0199	0.4485	0.3852
Entamoeba histolytica	pyruvate kinase, putative	0.0271	0.6572	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0245	0.5825	0.5345
Entamoeba histolytica	cysteine proteinase, putative	0.0081	0.103	0.1235
Entamoeba histolytica	cysteine protease, putative	0.0081	0.103	0.1235
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Brugia malayi	Cathepsin L-like precursor	0.0054	0.025	0.025
Toxoplasma gondii	cathepsin CPC1	0.0245	0.5825	0.5345
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0158	0.3275	0.3103
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.103	0.08
Onchocerca volvulus		0.0081	0.103	0.08
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.103	0.08
Onchocerca volvulus	Cathepsin L homolog	0.0081	0.103	0.08
Toxoplasma gondii	pyruvate kinase PyKII	0.0199	0.4485	0.3852
Loa Loa (eye worm)	hypothetical protein	0.0054	0.025	0.025
Echinococcus multilocularis	pyruvate kinase	0.0199	0.4485	0.4485
Echinococcus granulosus	pyruvate kinase	0.0199	0.4485	0.4485
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0081	0.103	0.103
Echinococcus multilocularis	cysteine protease	0.0081	0.103	0.103
Echinococcus multilocularis	cathepsin L cysteine protease	0.0081	0.103	0.103
Schistosoma mansoni	pyruvate kinase	0.0199	0.4485	0.4485
Loa Loa (eye worm)	hypothetical protein	0.0054	0.025	0.025
Brugia malayi	Pyruvate kinase, alpha/beta domain containing protein	0.0117	0.2098	0.2098
Echinococcus granulosus	cathepsin l1	0.0081	0.103	0.103
Onchocerca volvulus		0.0081	0.103	0.08
Echinococcus granulosus	pyruvate kinase	0.0199	0.4485	0.4485
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0054	0.025	0.025
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0245	0.5825	0.5345
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0081	0.103	0.103
Schistosoma mansoni	cathepsin F (C01 family)	0.0054	0.025	0.025
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0081	0.103	0.103
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0081	0.103	0.103
Brugia malayi	Cathepsin L-like precursor	0.0054	0.025	0.025
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Toxoplasma gondii	cathepsin CPC2	0.0102	0.1655	0.0696
Trypanosoma cruzi	cruzipain precursor, putative	0.0081	0.103	0.08
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.103	0.08
Brugia malayi	pyruvate kinase, muscle isozyme	0.0082	0.1057	0.1057
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0245	0.5825	0.5345
Echinococcus multilocularis	pyruvate kinase	0.0199	0.4485	0.4485
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.103	0.08
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0081	0.103	0.08
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0102	0.1655	0.0696
Brugia malayi	Cathepsin L-like precursor	0.0081	0.103	0.103
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.103	0.08
Onchocerca volvulus		0.0081	0.103	0.08
Brugia malayi	Papain family cysteine protease containing protein	0.0081	0.103	0.103
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0102	0.1655	0.0696
Schistosoma mansoni	cathepsin F (C01 family)	0.0081	0.103	0.103
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Onchocerca volvulus	Cathepsin F homolog	0.0081	0.103	0.08
Giardia lamblia	Pyruvate kinase	0.0199	0.4485	0.3391
Loa Loa (eye worm)	pyruvate kinase-PB	0.0271	0.6572	0.6572
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.103	0.08
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0081	0.103	0.103
Loa Loa (eye worm)	ctsf protein	0.0081	0.103	0.103
Echinococcus granulosus	pyruvate kinase	0.0199	0.4485	0.4485
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Onchocerca volvulus		0.0081	0.103	0.08
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.103	0.08
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.103	0.08
Onchocerca volvulus		0.0081	0.103	0.08
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0245	0.5825	0.5825
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Plasmodium falciparum	pyruvate kinase 2	0.0199	0.4485	0.3852
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Loa Loa (eye worm)	hypothetical protein	0.0081	0.103	0.103
Brugia malayi	pyruvate kinase	0.0082	0.1057	0.1057
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.103	0.08
Loa Loa (eye worm)	fibroinase	0.0081	0.103	0.103
Echinococcus granulosus	cathepsin l1	0.0054	0.025	0.025
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0245	0.5825	0.5345
Trypanosoma cruzi	cysteine peptidase, putative	0.0081	0.103	0.08
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0081	0.103	0.103
Echinococcus multilocularis	cysteine protease	0.0081	0.103	0.103
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Schistosoma mansoni	cathepsin F (C01 family)	0.0081	0.103	0.103
Entamoeba histolytica	cysteine proteinase, putative	0.0081	0.103	0.1235
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08
Loa Loa (eye worm)	pyruvate kinase	0.0082	0.1057	0.1057
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.103	0.08
Echinococcus multilocularis	pyruvate kinase	0.0199	0.4485	0.4485
Loa Loa (eye worm)	hypothetical protein	0.0054	0.025	0.025
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0081	0.103	0.08
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.103	0.08

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 4.6	Inhibition of human recombinant cathepsin C after 1 hr	ChEMBL.	24900293
IC50 (binding)	> 4.6	Inhibition of human recombinant cathepsin K after 1 hr	ChEMBL.	24900293
IC50 (binding)	> 4.6	Inhibition of human recombinant cathepsin B after 1 hr	ChEMBL.	24900293
IC50 (binding)	> 4.6	Inhibition of human recombinant cathepsin L after 1 hr	ChEMBL.	24900293
IC50 (binding)	> 4.6	Inhibition of human recombinant cathepsin S after 1 hr	ChEMBL.	24900293

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: CHEMBL1672431

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 1504552