TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 445.486 | Formula: C22H23NO7S
H donors: 1 H acceptors: 4 LogP: 3.41 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: [O-]S(=O)(=O)C.COc1cc2c(cc1OC)c[n+](c1c2ccc2c1cc(c(c2)O)OC)C
InChi: 1S/C21H19NO4.CH4O3S/c1-22-11-13-8-19(25-3)20(26-4)9-15(13)14-6-5-12-7-17(23)18(24-2)10-16(12)21(14)22;1-5(2,3)4/h5-11H,1-4H3;1H3,(H,2,3,4)
InChiKey: KUTXYBWCDIZZRI-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
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.00692261	0.0726759	1
Entamoeba histolytica	cysteine proteinase, putative	0.00462569	0.0294632	0.0797648
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0562133	1	1
Onchocerca volvulus		0.00692261	0.0726759	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.00462569	0.0294632	0.0294632
Brugia malayi	Papain family cysteine protease containing protein	0.00462569	0.0294632	0.0294632
Loa Loa (eye worm)	hypothetical protein	0.00535653	0.0432127	0.0432127
Echinococcus granulosus	cathepsin b	0.0562133	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.00692261	0.0726759	0.0726759
Echinococcus granulosus	cathepsin b	0.0562133	1	1
Loa Loa (eye worm)	hypothetical protein	0.0562133	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.00462569	0.0294632	0.0294632
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Onchocerca volvulus	Cathepsin L homolog	0.00692261	0.0726759	1
Brugia malayi	Cathepsin L-like precursor	0.00535653	0.0432127	0.0432127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Entamoeba histolytica	protein kinase, putative	0.0226933	0.369376	1
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Loa Loa (eye worm)	ctsf protein	0.00692261	0.0726759	0.0726759
Echinococcus granulosus	p2X purinoceptor 4	0.00675467	0.0695164	0.0695164
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00692261	0.0726759	0.113215
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.00692261	0.0726759	0.0726759
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0562133	1	1
Onchocerca volvulus		0.00692261	0.0726759	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00692261	0.0726759	0.113215
Echinococcus granulosus	cathepsin L	0.00462569	0.0294632	0.0294632
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Echinococcus multilocularis	cysteine protease	0.00692261	0.0726759	0.0726759
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00692261	0.0726759	0.176762
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.00692261	0.0726759	1
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Entamoeba histolytica	cysteine protease, putative	0.00692261	0.0726759	0.196753
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0249138	0.411151	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00692261	0.0726759	0.113215
Echinococcus multilocularis	cathepsin L	0.00462569	0.0294632	0.0294632
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00692261	0.0726759	0.113215
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Echinococcus granulosus	cathepsin l1	0.00535653	0.0432127	0.0432127
Echinococcus multilocularis	p2X purinoceptor 4	0.00675467	0.0695164	0.0695164
Onchocerca volvulus		0.00692261	0.0726759	1
Toxoplasma gondii	cathepsin B	0.0249138	0.411151	1
Schistosoma mansoni	cathepsin F (C01 family)	0.00535653	0.0432127	0.0432127
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00692261	0.0726759	0.113215
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.00462569	0.0294632	0.0294632
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00692261	0.0726759	0.113215
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00692261	0.0726759	0.176762
Giardia lamblia	Cathepsin B precursor	0.0249138	0.411151	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00692261	0.0726759	0.0726759
Brugia malayi	Cathepsin L-like precursor	0.00692261	0.0726759	0.0726759
Loa Loa (eye worm)	cathepsin B	0.0249138	0.411151	0.411151
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Plasmodium vivax	vivapain-3	0.00462569	0.0294632	0.405405
Echinococcus granulosus	p2X purinoceptor 4	0.00675467	0.0695164	0.0695164
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00692261	0.0726759	0.0726759
Echinococcus granulosus	cysteine protease	0.00462569	0.0294632	0.0294632
Entamoeba histolytica	cysteine proteinase, putative	0.00462569	0.0294632	0.0797648
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00692261	0.0726759	0.113215
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00692261	0.0726759	0.176762
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Onchocerca volvulus		0.00692261	0.0726759	1
Schistosoma mansoni	cathepsin F (C01 family)	0.00692261	0.0726759	0.0726759
Echinococcus multilocularis	cathepsin L cysteine protease	0.00692261	0.0726759	0.0726759
Trypanosoma cruzi	cysteine peptidase, putative	0.00692261	0.0726759	0.0726759
Trypanosoma cruzi	cruzipain precursor, putative	0.00692261	0.0726759	0.0726759
Entamoeba histolytica	cysteine proteinase 2	0.00462569	0.0294632	0.0797648
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0562133	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.00692261	0.0726759	0.196753
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00692261	0.0726759	0.176762
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Onchocerca volvulus		0.00692261	0.0726759	1
Entamoeba histolytica	cysteine proteinase, putative	0.00535653	0.0432127	0.116988
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0249138	0.411151	0.411151
Trypanosoma cruzi	cysteine proteinase, putative	0.00462569	0.0294632	0.0294632
Entamoeba histolytica	protein kinase, putative	0.0226933	0.369376	1
Brugia malayi	Papain family cysteine protease containing protein	0.00692261	0.0726759	0.0726759
Echinococcus multilocularis	cysteine protease	0.00692261	0.0726759	0.0726759
Entamoeba histolytica	cysteine proteinase, putative	0.00462569	0.0294632	0.0797648
Entamoeba histolytica	cysteine proteinase, putative	0.00692261	0.0726759	0.196753
Echinococcus multilocularis	p2X purinoceptor 4	0.00675467	0.0695164	0.0695164
Echinococcus granulosus	serine:threonine protein kinase Chk2	0.0226933	0.369376	0.369376
Loa Loa (eye worm)	hypothetical protein	0.00535653	0.0432127	0.0432127
Brugia malayi	Cathepsin L-like precursor	0.00692261	0.0726759	0.0726759
Brugia malayi	cathepsin B-like cysteine proteinase	0.0562133	1	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.00462569	0.0294632	0.405405
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00462569	0.0294632	0.0716604
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00692261	0.0726759	0.113215
Giardia lamblia	Cathepsin B precursor	0.0249138	0.411151	1
Schistosoma mansoni	P2X receptor subunit	0.00675467	0.0695164	0.0695164
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Brugia malayi	Cathepsin L-like cysteine proteinase	0.00535653	0.0432127	0.0432127
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0226933	0.369376	0.369376
Plasmodium vivax	vivapain-2	0.00692261	0.0726759	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Echinococcus granulosus	cathepsin L cysteine protease	0.00462569	0.0294632	0.0294632
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0562133	1	1
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Onchocerca volvulus		0.00535653	0.0432127	0.594595
Echinococcus multilocularis	cathepsin b	0.0562133	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0562133	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0226933	0.369376	0.369376
Trypanosoma cruzi	cysteine peptidase, putative	0.00692261	0.0726759	0.0726759
Echinococcus multilocularis	cathepsin b	0.0562133	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.00462569	0.0294632	0.0797648
Loa Loa (eye worm)	cysteine protease	0.00692261	0.0726759	0.0726759
Schistosoma mansoni	P2X receptor subunit	0.00675467	0.0695164	0.0695164
Entamoeba histolytica	cysteine proteinase 1, putative	0.00462569	0.0294632	0.0797648
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0249138	0.411151	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.00462569	0.0294632	0.0294632
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0226787	0.369101	0.369101
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00462569	0.0294632	0.0716604
Brugia malayi	Cathepsin L-like precursor	0.00692261	0.0726759	0.0726759
Onchocerca volvulus		0.00692261	0.0726759	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00692261	0.0726759	0.113215
Trypanosoma cruzi	cysteine peptidase, putative	0.00692261	0.0726759	0.0726759
Echinococcus multilocularis	p2X purinoceptor 4	0.00675467	0.0695164	0.0695164
Giardia lamblia	Cathepsin B precursor	0.0249138	0.411151	1
Trypanosoma cruzi	cysteine proteinase, putative	0.00462569	0.0294632	0.0294632
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Brugia malayi	Cathepsin L-like precursor	0.00692261	0.0726759	0.0726759
Trypanosoma cruzi	cysteine peptidase, putative	0.00462569	0.0294632	0.0294632
Loa Loa (eye worm)	hypothetical protein	0.00535653	0.0432127	0.0432127
Onchocerca volvulus	Cathepsin L homolog	0.00692261	0.0726759	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Plasmodium vivax	vivapain-2	0.00692261	0.0726759	1
Toxoplasma gondii	cathepsin CPL	0.00692261	0.0726759	0.176762
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Echinococcus multilocularis	cathepsin L cysteine protease	0.00692261	0.0726759	0.0726759
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00692261	0.0726759	0.176762
Brugia malayi	Cathepsin L-like precursor	0.00692261	0.0726759	0.0726759
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00692261	0.0726759	0.113215
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.00462569	0.0294632	0.0294632
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.00692261	0.0726759	0.0726759
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.00692261	0.0726759	0.113215
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00535653	0.0432127	0.105102
Loa Loa (eye worm)	fibroinase	0.00692261	0.0726759	0.0726759
Schistosoma mansoni	P2X receptor subunit	0.00675467	0.0695164	0.0695164
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00535653	0.0432127	0.105102
Loa Loa (eye worm)	hypothetical protein	0.00692261	0.0726759	0.0726759
Plasmodium falciparum	cysteine proteinase falcipain 3	0.00692261	0.0726759	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.00692261	0.0726759	0.0726759
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0226787	0.369101	0.369101
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00692261	0.0726759	0.176762
Brugia malayi	cathepsin L-like precursor	0.00535653	0.0432127	0.0432127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00692261	0.0726759	0.176762
Brugia malayi	Cathepsin L-like precursor	0.00535653	0.0432127	0.0432127
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.00535653	0.0432127	0.0432127
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00692261	0.0726759	0.176762
Schistosoma mansoni	P2X receptor subunit	0.00675467	0.0695164	0.0695164
Onchocerca volvulus		0.00692261	0.0726759	1
Entamoeba histolytica	cysteine protease, putative	0.00462569	0.0294632	0.0797648
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00692261	0.0726759	0.176762
Echinococcus granulosus	cathepsin l1	0.00692261	0.0726759	0.0726759
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00692261	0.0726759	0.176762
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00692261	0.0726759	0.176762
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0249138	0.411151	0.411151
Brugia malayi	Cathepsin L-like precursor	0.00692261	0.0726759	0.0726759
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00692261	0.0726759	0.176762
Onchocerca volvulus	Cathepsin F homolog	0.00692261	0.0726759	1
Plasmodium vivax	vivapain-1	0.00462569	0.0294632	0.405405
Trypanosoma cruzi	cysteine protease, putative	0.00462569	0.0294632	0.0294632
Schistosoma mansoni	cathepsin F (C01 family)	0.00692261	0.0726759	0.0726759
Plasmodium vivax	unspecified product	0.00462569	0.0294632	0.405405
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0249138	0.411151	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00692261	0.0726759	0.0726759
Echinococcus granulosus	p2X purinoceptor 4	0.00675467	0.0695164	0.0695164

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.8 uM	In vitro inhibitory concentration against chloroquine-resistant Plasmodium falciparum V1/S strain	ChEMBL.	15808457
IC50 (functional)	= 1.8 uM	In vitro inhibitory concentration against chloroquine-resistant Plasmodium falciparum V1/S strain	ChEMBL.	15808457
IC50 (functional)	= 2.3 uM	In vitro inhibitory concentration against chloroquine-sensitive Plasmodium falciparum K39 strain	ChEMBL.	15808457
IC50 (functional)	= 2.3 uM	In vitro inhibitory concentration against chloroquine-sensitive Plasmodium falciparum K39 strain	ChEMBL.	15808457
Ratio (functional)	= 0.8	Ratio of MIC's of Plasmodium falciparum K39 strain to Plasmodium falciparum V1/S strain	ChEMBL.	15808457
Ratio (functional)	= 0.8	Ratio of MIC's of Plasmodium falciparum K39 strain to Plasmodium falciparum V1/S strain	ChEMBL.	15808457

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum		15808457

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: CHEMBL193624

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 339357