TDR Targets

Basic information

Technical information

TDR Targets ID: 330643
Name: 2-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sul fanylpropanoic acid
MW: 294.28 | Formula: C13H10O6S
H donors: 3 H acceptors: 6 LogP: 2.56 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(SC1=CC(=O)c2c(C1=O)c(O)ccc2O)C
InChi: 1S/C13H10O6S/c1-5(13(18)19)20-9-4-8(16)10-6(14)2-3-7(15)11(10)12(9)17/h2-5,14-15H,1H3,(H,18,19)
InChiKey: NKCCLIOPANGWKR-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

2-[(5,8-dihydroxy-1,4-dioxo-2-naphthyl)sulfanyl]propanoic acid
2-[(5,8-dihydroxy-1,4-dioxo-2-naphthyl)thio]propanoic acid
2-(5,8-dihydroxy-1,4-dioxo-naphthalen-2-yl)sulfanylpropanoic acid
2-[(5,8-dihydroxy-1,4-diketo-2-naphthyl)thio]propionic acid
NSC622932
2-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-naphthalen-2-ylsulfanyl)-propionic acid
AIDS-335043
AIDS335043
NCI60_006791

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
Entamoeba histolytica	cysteine protease, putative	0.0264	0.1249	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0264	0.1249	0.4988
Brugia malayi	Cathepsin L-like precursor	0.0264	0.1249	0.1249
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0264	0.1249	0.1249
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0187	0.0397	0.1587
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0378	0.2504	1
Onchocerca volvulus		0.0264	0.1249	1
Plasmodium vivax	vivapain-2	0.0264	0.1249	1
Brugia malayi	Cathepsin L-like precursor	0.0264	0.1249	0.1249
Onchocerca volvulus		0.0264	0.1249	1
Plasmodium vivax	vivapain-2	0.0264	0.1249	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0264	0.1249	0.4988
Trypanosoma cruzi	cysteine peptidase, putative	0.0264	0.1249	0.1249
Schistosoma mansoni	cathepsin F (C01 family)	0.0187	0.0397	0.0397
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0264	0.1249	0.4988
Brugia malayi	Papain family cysteine protease containing protein	0.0264	0.1249	0.1249
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0264	0.1249	0.4988
Brugia malayi	Cathepsin L-like precursor	0.0264	0.1249	0.1249
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0264	0.1249	1
Entamoeba histolytica	cysteine proteinase, putative	0.0264	0.1249	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0378	0.2504	0.2504
Trypanosoma cruzi	cruzipain precursor, putative	0.0264	0.1249	0.1249
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Onchocerca volvulus	Cathepsin F homolog	0.0264	0.1249	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0264	0.1249	0.1249
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0264	0.1249	0.1249
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0264	0.1249	0.4988
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0264	0.1249	0.4988
Onchocerca volvulus		0.0264	0.1249	1
Loa Loa (eye worm)	cysteine protease	0.0264	0.1249	0.0887
Loa Loa (eye worm)	ctsf protein	0.0264	0.1249	0.0887
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0187	0.0397	0.0397
Schistosoma mansoni	cathepsin F (C01 family)	0.0264	0.1249	0.1249
Echinococcus multilocularis	cathepsin L cysteine protease	0.0264	0.1249	0.1249
Trypanosoma cruzi	cysteine peptidase, putative	0.0264	0.1249	0.1249
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Entamoeba histolytica	cysteine proteinase, putative	0.0187	0.0397	0.3182
Echinococcus granulosus	cathepsin b	0.1058	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0264	0.1249	0.1249
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0264	0.1249	0.4988
Loa Loa (eye worm)	cathepsin B	0.0378	0.2504	0.2194
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0264	0.1249	0.1249
Schistosoma mansoni	cathepsin F (C01 family)	0.0264	0.1249	0.1249
Loa Loa (eye worm)	fibroinase	0.0264	0.1249	0.0887
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0378	0.2504	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0264	0.1249	0.1249
Onchocerca volvulus		0.0264	0.1249	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Giardia lamblia	Cathepsin B precursor	0.0378	0.2504	0.5
Echinococcus multilocularis	cysteine protease	0.0264	0.1249	0.1249
Brugia malayi	cathepsin L-like precursor	0.0187	0.0397	0.0397
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0378	0.2504	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0378	0.2504	0.2504
Echinococcus multilocularis	cathepsin b	0.1058	1	1
Echinococcus granulosus	cathepsin l1	0.0187	0.0397	0.0397
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Entamoeba histolytica	cysteine proteinase, putative	0.0264	0.1249	1
Onchocerca volvulus	Cathepsin L homolog	0.0264	0.1249	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0264	0.1249	0.4988
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0264	0.1249	0.0887
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1058	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1058	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1058	1	1
Echinococcus multilocularis	cathepsin b	0.1058	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0264	0.1249	0.4988
Echinococcus granulosus	cathepsin b	0.1058	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1058	1	1
Loa Loa (eye worm)	hypothetical protein	0.0264	0.1249	0.0887
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0264	0.1249	0.4988
Loa Loa (eye worm)	hypothetical protein	0.1058	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0264	0.1249	0.4988
Onchocerca volvulus		0.0264	0.1249	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Toxoplasma gondii	cathepsin B	0.0378	0.2504	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0264	0.1249	0.4988
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1058	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0187	0.0397	0.1587
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0264	0.1249	0.4988
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0264	0.1249	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0264	0.1249	0.4988
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0264	0.1249	0.4988
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0264	0.1249	0.4988
Brugia malayi	Cathepsin L-like precursor	0.0187	0.0397	0.0397
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0264	0.1249	0.0887
Giardia lamblia	Cathepsin B precursor	0.0378	0.2504	0.5
Echinococcus multilocularis	cysteine protease	0.0264	0.1249	0.1249
Brugia malayi	Cathepsin L-like precursor	0.0264	0.1249	0.1249
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0264	0.1249	0.4988
Brugia malayi	Cathepsin L-like precursor	0.0264	0.1249	0.1249
Onchocerca volvulus	Cathepsin L homolog	0.0264	0.1249	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0264	0.1249	0.1249
Giardia lamblia	Cathepsin B precursor	0.0378	0.2504	0.5
Onchocerca volvulus		0.0264	0.1249	1
Echinococcus granulosus	cathepsin l1	0.0264	0.1249	0.1249
Brugia malayi	Cathepsin L-like precursor	0.0187	0.0397	0.0397
Brugia malayi	Cathepsin L-like precursor	0.0264	0.1249	0.1249
Onchocerca volvulus		0.0264	0.1249	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0187	0.0397	0.0397
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0264	0.1249	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.868	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.574	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.325	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.317	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.249	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.233	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.164	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
MIC (functional)	= 25 ug ml-1	Minimum inhibitory concentration of the compound gainst Streptococcus faecalis by broth microdilution technique	ChEMBL.	15950468
MIC (functional)	> 50 ug ml-1	Minimum inhibitory concentration of the compound gainst Staphylococcus aureus by broth microdilution technique	ChEMBL.	15950468
MIC (functional)	= 50 ug ml-1	Minimum inhibitory concentration of the compound gainst Klebsiella pneumoniae by broth microdilution technique	ChEMBL.	15950468
MIC (functional)	= 50 ug ml-1	Minimum inhibitory concentration of the compound gainst Escherichia coli by broth microdilution technique	ChEMBL.	15950468
MIC (functional)	> 50 ug ml-1	Minimum inhibitory concentration of the compound gainst Pseudomonasaeruginosa by broth microdilution technique	ChEMBL.	15950468
MIC (functional)	= 50 ug ml-1	Minimum inhibitory concentration of the compound gainst Escherichia coli by broth microdilution technique	ChEMBL.	15950468

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: CHEMBL187519
PubChem: 360627

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 330643