TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.433 | Formula: C18H21FN2O6S
H donors: 2 H acceptors: 5 LogP: 0.45 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@](S(=O)(=O)C)(CCn1ccc(cc1=O)c1ccc(c(c1)F)OC)C
InChi: 1S/C18H21FN2O6S/c1-18(17(23)20-24,28(3,25)26)7-9-21-8-6-13(11-16(21)22)12-4-5-15(27-2)14(19)10-12/h4-6,8,10-11,24H,7,9H2,1-3H3,(H,20,23)/t18-/m1/s1
InChiKey: JQNKYPQLUBTVJG-GOSISDBHSA-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
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.1676	0.3751	0.3694
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0093	0.0103	0.0167
Onchocerca volvulus	Cathepsin L homolog	0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0093	0.0103	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0093	0.0103	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0103	1
Brugia malayi	Cathepsin L-like precursor	0.0062	0.0033	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0093	0.0103	1
Schistosoma mansoni	UDP-glucose 4-epimerase	0.0083	0.0082	0.0082
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0093	0.0103	1
Onchocerca volvulus		0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Plasmodium vivax	vivapain-2	0.0093	0.0103	0.0103
Toxoplasma gondii	cathepsin CPL	0.0093	0.0103	0.0022
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0062	0.0033	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0093	0.0103	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.4388	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0093	0.0103	1
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0083	0.0082	0.0133
Entamoeba histolytica	cysteine proteinase, putative	0.0093	0.0103	1
Brugia malayi	Cathepsin L-like precursor	0.0093	0.0103	1
Loa Loa (eye worm)	cysteine protease	0.0093	0.0103	1
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.1676	0.3751	0.3751
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.4388	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0093	0.0103	0.0167
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0093	0.0103	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0093	0.0103	1
Onchocerca volvulus	Cathepsin L homolog	0.0093	0.0103	1
Echinococcus granulosus	cathepsin l1	0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0093	0.0103	0.0167
Trichomonas vaginalis	UDP-glucose 4-epimerase, putative	0.0083	0.0082	0.0133
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Echinococcus granulosus	UDP glucose 4 epimerase	0.0083	0.0082	0.7932
Brugia malayi	Cathepsin L-like precursor	0.0093	0.0103	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0093	0.0103	0.0103
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0093	0.0103	1
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.0083	0.0082	0.0133
Brugia malayi	Cathepsin L-like precursor	0.0093	0.0103	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0062	0.0033	0.0033
Echinococcus granulosus	cathepsin l1	0.0062	0.0033	0.3182
Loa Loa (eye worm)	ctsf protein	0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0033	0.0053
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0093	0.0103	0.0167
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0093	0.0103	0.0103
Toxoplasma gondii	cathepsin CPC1	0.4388	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0093	0.0103	0.0103
Trypanosoma cruzi	cysteine peptidase, putative	0.0093	0.0103	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0093	0.0103	1
Echinococcus multilocularis	cysteine protease	0.0093	0.0103	1
Loa Loa (eye worm)	UDP galactose 4'-epimerase	0.0083	0.0082	0.6967
Trypanosoma cruzi	cysteine peptidase, putative	0.0093	0.0103	1
Leishmania major	cathepsin L-like protease	0.0093	0.0103	1
Leishmania major	cathepsin L-like protease	0.0093	0.0103	1
Brugia malayi	Cathepsin L-like precursor	0.0062	0.0033	0.3182
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.1676	0.3751	0.3694
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0093	0.0103	0.0167
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0093	0.0103	0.0167
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0093	0.0103	1
Giardia lamblia	Encystation-specific protease	0.1676	0.3751	0.3694
Brugia malayi	UDP galactose 4'-epimerase	0.0083	0.0082	0.7932
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0093	0.0103	0.0167
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.0033	0.0053
Trypanosoma cruzi	cysteine peptidase, putative	0.0093	0.0103	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0093	0.0103	1
Onchocerca volvulus		0.0093	0.0103	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.4388	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0093	0.0103	1
Leishmania major	cathepsin L-like protease	0.0093	0.0103	1
Plasmodium vivax	vivapain-2	0.0093	0.0103	0.0103
Onchocerca volvulus		0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0093	0.0103	0.0167
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0093	0.0103	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0093	0.0103	0.0167
Toxoplasma gondii	cathepsin CPC2	0.1676	0.3751	0.3699
Echinococcus multilocularis	cysteine protease	0.0093	0.0103	1
Brugia malayi	Cathepsin L-like precursor	0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0093	0.0103	1
Entamoeba histolytica	cysteine proteinase, putative	0.0062	0.0033	0.3182
Leishmania major	cysteine peptidase A (CPA)	0.0093	0.0103	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0093	0.0103	1
Trypanosoma cruzi	UDP-galactose 4-epimerase, putative	0.0083	0.0082	0.7932
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Leishmania major	cathepsin L-like protease	0.0093	0.0103	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0093	0.0103	0.0103
Brugia malayi	Papain family cysteine protease containing protein	0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0093	0.0103	0.0167
Loa Loa (eye worm)	fibroinase	0.0093	0.0103	1
Leishmania major	cathepsin L-like protease	0.0093	0.0103	1
Onchocerca volvulus		0.0093	0.0103	1
Leishmania major	cathepsin L-like protease	0.0093	0.0103	1
Onchocerca volvulus		0.0093	0.0103	1
Entamoeba histolytica	cysteine proteinase, putative	0.0093	0.0103	1
Leishmania major	cathepsin L-like protease	0.0093	0.0103	1
Leishmania major	cathepsin L-like protease	0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0093	0.0103	0.0167
Trypanosoma brucei	UDP-galactose 4-epimerase	0.0087	0.009	0.8689
Entamoeba histolytica	UDP-glucose 4-epimerase, putative	0.0083	0.0082	0.7932
Entamoeba histolytica	cysteine protease, putative	0.0093	0.0103	1
Brugia malayi	Cathepsin L-like precursor	0.0093	0.0103	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Schistosoma mansoni	cathepsin F (C01 family)	0.0093	0.0103	0.0103
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0093	0.0103	1
Onchocerca volvulus		0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.273	0.6179	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0093	0.0103	1
Onchocerca volvulus		0.0093	0.0103	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.4388	1	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.4388	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0093	0.0103	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.4388	1	1
Brugia malayi	cathepsin L-like precursor	0.0062	0.0033	0.3182
Trypanosoma cruzi	cruzipain precursor, putative	0.0093	0.0103	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.1676	0.3751	0.3751
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0062	0.0033	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Trypanosoma cruzi	UDP-galactose 4-epimerase	0.0083	0.0082	0.7932
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167
Echinococcus multilocularis	UDP glucose 4 epimerase	0.0083	0.0082	0.7932
Brugia malayi	Cathepsin L-like precursor	0.0093	0.0103	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0093	0.0103	0.0167

Activities

No activities found for this compound.

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: CHEMBL2023403

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1631878