TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.421 | Formula: C19H17N3O4S
H donors: 2 H acceptors: 5 LogP: 2.74 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc(c(c1)C(=O)O)NC(=O)c1ccc(nc1)SC1CCOCC1
InChi: 1S/C19H17N3O4S/c20-10-12-1-3-16(15(9-12)19(24)25)22-18(23)13-2-4-17(21-11-13)27-14-5-7-26-8-6-14/h1-4,9,11,14H,5-8H2,(H,22,23)(H,24,25)
InChiKey: ROLVQBWBLOGNHZ-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
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0124	0.3698	0.5599
Schistosoma mansoni	cathepsin F (C01 family)	0.0124	0.3698	0.3698
Loa Loa (eye worm)	hypothetical protein	0.0124	0.3698	0.5599
Onchocerca volvulus		0.0124	0.3698	1
Onchocerca volvulus		0.0124	0.3698	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.3698	0.7312
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.3698	0.6086
Echinococcus granulosus	cathepsin b	0.0158	0.6076	1
Echinococcus granulosus	cathepsin b	0.0158	0.6076	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.3698	1
Brugia malayi	Cathepsin L-like precursor	0.0124	0.3698	0.6086
Echinococcus multilocularis	cathepsin b	0.0158	0.6076	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.3698	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.3698	0.7312
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.3698	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.3698	1
Onchocerca volvulus	Cathepsin F homolog	0.0124	0.3698	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Onchocerca volvulus		0.0124	0.3698	1
Plasmodium vivax	vivapain-2	0.0124	0.3698	0.3698
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.3698	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0124	0.3698	0.5599
Brugia malayi	Papain family cysteine protease containing protein	0.0124	0.3698	0.6086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.3698	0.7312
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.3698	0.7312
Echinococcus multilocularis	cysteine protease	0.0124	0.3698	0.6086
Toxoplasma gondii	cathepsin CPL	0.0124	0.3698	0.2204
Brugia malayi	Cathepsin L-like precursor	0.0124	0.3698	0.6086
Brugia malayi	cathepsin L-like precursor	0.0081	0.0672	0.1107
Entamoeba histolytica	cysteine protease, putative	0.0124	0.3698	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0081	0.0672	0.1107
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.3698	0.6086
Echinococcus multilocularis	cathepsin b	0.0158	0.6076	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0215	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.3698	1
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0099	0.1917	0.1917
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.3698	0.6086
Trypanosoma cruzi	cruzipain precursor, putative	0.0124	0.3698	0.6086
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.3698	0.7312
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0215	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.3698	0.7312
Loa Loa (eye worm)	cysteine protease	0.0124	0.3698	0.5599
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.3698	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0158	0.6076	0.6076
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Loa Loa (eye worm)	fibroinase	0.0124	0.3698	0.5599
Onchocerca volvulus	Cathepsin L homolog	0.0124	0.3698	1
Leishmania major	cysteine peptidase A (CPA)	0.0124	0.3698	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Entamoeba histolytica	cysteine proteinase, putative	0.0124	0.3698	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Echinococcus multilocularis	cysteine protease	0.0124	0.3698	0.6086
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0124	0.3698	0.3698
Leishmania major	cathepsin L-like protease	0.0124	0.3698	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0124	0.3698	0.7312
Brugia malayi	Cathepsin L-like precursor	0.0124	0.3698	0.6086
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0158	0.6076	1
Leishmania major	cathepsin L-like protease	0.0124	0.3698	0.5
Plasmodium vivax	vivapain-2	0.0124	0.3698	0.3698
Brugia malayi	Cathepsin L-like precursor	0.0124	0.3698	0.6086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Onchocerca volvulus		0.0124	0.3698	1
Onchocerca volvulus		0.0124	0.3698	1
Brugia malayi	Cathepsin L-like precursor	0.0124	0.3698	0.6086
Brugia malayi	cathepsin B-like cysteine proteinase	0.0158	0.6076	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0144	0.5057	1
Brugia malayi	Cathepsin L-like precursor	0.0081	0.0672	0.1107
Schistosoma mansoni	cathepsin F (C01 family)	0.0124	0.3698	0.3698
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Loa Loa (eye worm)	ctsf protein	0.0124	0.3698	0.5599
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.3698	0.7312
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Leishmania major	cathepsin L-like protease	0.0124	0.3698	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0124	0.3698	0.7312
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Entamoeba histolytica	cysteine proteinase, putative	0.0124	0.3698	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0081	0.0672	0.0672
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.3698	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0124	0.3698	0.6086
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0158	0.6076	0.6076
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0124	0.3698	0.6086
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0099	0.1917	0.1917
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0672	0.133
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Leishmania major	cathepsin L-like protease	0.0124	0.3698	0.5
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0215	1	1
Leishmania major	cathepsin L-like protease	0.0124	0.3698	0.5
Echinococcus granulosus	cathepsin l1	0.0124	0.3698	0.6086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.3698	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0215	1	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0215	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.3698	0.7312
Onchocerca volvulus		0.0124	0.3698	1
Onchocerca volvulus	Cathepsin L homolog	0.0124	0.3698	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0158	0.6076	0.6076
Echinococcus multilocularis	cathepsin L cysteine protease	0.0124	0.3698	0.6086
Brugia malayi	Cathepsin L-like precursor	0.0081	0.0672	0.1107
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0124	0.3698	0.7312
Loa Loa (eye worm)	hypothetical protein	0.0158	0.6076	1
Entamoeba histolytica	cysteine proteinase, putative	0.0081	0.0672	0.1818
Leishmania major	cathepsin L-like protease	0.0124	0.3698	0.5
Leishmania major	cathepsin L-like protease	0.0124	0.3698	0.5
Toxoplasma gondii	cathepsin CPC1	0.0215	1	1
Leishmania major	cathepsin L-like protease	0.0124	0.3698	0.5
Onchocerca volvulus		0.0124	0.3698	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0124	0.3698	0.6086
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0124	0.3698	0.6086
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0081	0.0672	0.1107
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0158	0.6076	0.6076
Echinococcus granulosus	cathepsin l1	0.0081	0.0672	0.1107
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0124	0.3698	0.3698
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0215	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0124	0.3698	0.3698
Echinococcus multilocularis	cathepsin L cysteine protease	0.0124	0.3698	0.6086
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0124	0.3698	0.6086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.3698	1
Brugia malayi	Cathepsin L-like precursor	0.0124	0.3698	0.6086
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0124	0.3698	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0081	0.0672	0.133
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0124	0.3698	0.7312

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.125 ug ml-1	Antibacterial activity against Staphylococcus aureus UC 9218	ChEMBL.	17400450
MIC (functional)	= 4 ug ml-1	Antibacterial activity against Staphylococcus aureus UC 9218 in presence of 10% human serum	ChEMBL.	17400450
Ratio (functional)	= 32 %	Ratio of MIC of Staphylococcus aureus UC 9218 in presence of 10% serum to MIC of Staphylococcus aureus UC 9218 in absence of serum	ChEMBL.	17400450

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: CHEMBL234234

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 441381