TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 555.666 | Formula: C27H29N3O6S2
H donors: 3 H acceptors: 6 LogP: 3.44 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: OC1=C(C2=NS(=O)(=O)c3c(N2)ccc(c3)NS(=O)(=O)C)C(=O)C(c2c1cccc2)(C)CC=C1CCCCC1
InChi: 1S/C27H29N3O6S2/c1-27(15-14-17-8-4-3-5-9-17)20-11-7-6-10-19(20)24(31)23(25(27)32)26-28-21-13-12-18(29-37(2,33)34)16-22(21)38(35,36)30-26/h6-7,10-14,16,29,31H,3-5,8-9,15H2,1-2H3,(H,28,30)
InChiKey: PFQUJMKBFWPXSW-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
Schistosoma mansoni	cercarial elastase (S01 family)	0.0202	0.0148	0.0148
Brugia malayi	Trypsin family protein	0.0202	0.0148	0.0148
Giardia lamblia	High cysteine protein	0.0139	0	0.5
Onchocerca volvulus	Arrow homolog	0.0292	0.0355	0.1282
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0148	0.0148
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0292	0.0355	0.073
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0202	0.0148	0.0148
Echinococcus multilocularis	transmembrane protease serine 3	0.0202	0.0148	0.4163
Plasmodium falciparum	cysteine repeat modular protein 1	0.0184	0.0105	0.5
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0148	0.0148
Echinococcus granulosus	laminin	0.0292	0.0355	1
Toxoplasma gondii	PAN domain-containing protein	0.0144	0.0012	0.0025
Schistosoma mansoni	cercarial elastase (S01 family)	0.0202	0.0148	0.0148
Brugia malayi	PAN domain containing protein	0.0144	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0292	0.0355	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0148	0.0148
Toxoplasma gondii	microneme protein MIC17A	0.0144	0.0012	0.0025
Schistosoma mansoni	cercarial elastase (S01 family)	0.0202	0.0148	0.0148
Brugia malayi	PAN domain containing protein	0.0144	0.0012	0.0012
Schistosoma mansoni	egf-like domain protein	0.0292	0.0355	0.0355
Schistosoma mansoni	cercarial elastase (S01 family)	0.0202	0.0148	0.0148
Loa Loa (eye worm)	PAN domain-containing protein	0.0144	0.0012	0.0012
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0184	0.0105	0.5
Echinococcus granulosus	transmembrane protease serine 3	0.0202	0.0148	0.4163
Brugia malayi	PAN domain containing protein	0.0144	0.0012	0.0012
Brugia malayi	Fibulin-1 precursor	0.0292	0.0355	0.0355
Trypanosoma cruzi	hypothetical protein, conserved	0.0184	0.0105	0.5
Echinococcus granulosus	glycoprotein Antigen 5	0.0202	0.0148	0.4163
Loa Loa (eye worm)	hypothetical protein	0.0292	0.0355	0.0355
Brugia malayi	Trypsin family protein	0.1334	0.2768	0.2768
Schistosoma mansoni	hypothetical protein	0.0184	0.0105	0.0105
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0202	0.0148	0.4163
Echinococcus multilocularis	glycoprotein Antigen 5	0.0202	0.0148	0.4163
Brugia malayi	Trypsin family protein	0.0202	0.0148	0.0148
Onchocerca volvulus		0.0144	0.0012	0.0045
Brugia malayi	PAN domain containing protein	0.0144	0.0012	0.0012
Toxoplasma gondii	PAN domain-containing protein	0.0144	0.0012	0.0025
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0292	0.0355	0.0355
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0202	0.0148	0.4163
Toxoplasma gondii	microneme protein MIC17C	0.0144	0.0012	0.0025
Brugia malayi	PAN domain containing protein	0.0144	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0148	0.0148
Schistosoma mansoni	serine/threonine protein kinase	0.4456	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0202	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.1334	0.2768	0.2768
Toxoplasma gondii	subtilisin SUB12	0.0144	0.0012	0.0025
Toxoplasma gondii	microneme protein, putative	0.0144	0.0012	0.0025
Onchocerca volvulus		0.0202	0.0148	0.0534
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.1334	0.2768	0.2768
Toxoplasma gondii	PAN domain-containing protein	0.2237	0.4859	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.1334	0.2768	0.2768
Schistosoma mansoni	cercarial elastase (S01 family)	0.0202	0.0148	0.0148
Brugia malayi	Protein kinase domain containing protein	0.0184	0.0105	0.0105
Brugia malayi	Calcium binding EGF domain containing protein	0.0292	0.0355	0.0355
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0202	0.0148	0.0148
Toxoplasma gondii	PAN domain-containing protein	0.0144	0.0012	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0012	0.0012
Brugia malayi	hypothetical protein	0.0202	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0292	0.0355	0.0355
Onchocerca volvulus		0.0144	0.0012	0.0045
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0202	0.0148	0.4163
Onchocerca volvulus		0.0144	0.0012	0.0045
Onchocerca volvulus		0.0144	0.0012	0.0045
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0292	0.0355	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0012	0.0012
Onchocerca volvulus		0.0144	0.0012	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0292	0.0355	0.0355
Schistosoma mansoni	cercarial elastase (S01 family)	0.0202	0.0148	0.0148
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0202	0.0148	0.0148
Loa Loa (eye worm)	trypsin family protein	0.0202	0.0148	0.0148
Toxoplasma gondii	hypothetical protein	0.0144	0.0012	0.0025
Echinococcus multilocularis	Tolloid protein 1	0.0292	0.0355	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0202	0.0148	0.0148
Toxoplasma gondii	PAN domain-containing protein	0.2237	0.4859	1
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0292	0.0355	0.0355
Brugia malayi	PAN domain containing protein	0.0144	0.0012	0.0012
Toxoplasma gondii	kringle domain-containing protein	0.0184	0.0105	0.0216
Schistosoma mansoni	hypothetical protein	0.0202	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.1334	0.2768	0.2768
Toxoplasma gondii	hypothetical protein	0.0144	0.0012	0.0025
Onchocerca volvulus		0.0144	0.0012	0.0045
Brugia malayi	PAN domain containing protein	0.0144	0.0012	0.0012
Loa Loa (eye worm)	PAN domain-containing protein	0.0144	0.0012	0.0012
Echinococcus multilocularis	enteropeptidase	0.0202	0.0148	0.4163
Echinococcus granulosus	Tolloid protein 1	0.0292	0.0355	1
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0012	0.0012
Brugia malayi	Kringle domain containing protein	0.0184	0.0105	0.0105
Onchocerca volvulus		0.0144	0.0012	0.0045
Leishmania major	hypothetical protein, conserved	0.0184	0.0105	0.5
Echinococcus multilocularis	laminin	0.0292	0.0355	1
Onchocerca volvulus		0.1131	0.2299	0.8306
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0148	0.0148
Onchocerca volvulus		0.0202	0.0148	0.0534
Mycobacterium ulcerans	hypothetical protein	0.0202	0.0148	0.5
Onchocerca volvulus		0.0202	0.0148	0.0534
Onchocerca volvulus		0.0144	0.0012	0.0045
Loa Loa (eye worm)	PAN domain-containing protein	0.0144	0.0012	0.0012
Echinococcus granulosus	tissue type plasminogen activator	0.0184	0.0105	0.2952
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0105	0.0105
Onchocerca volvulus		0.1334	0.2768	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0202	0.0148	0.0148
Onchocerca volvulus		0.0184	0.0105	0.0379
Echinococcus multilocularis	tissue type plasminogen activator	0.0184	0.0105	0.2952
Echinococcus multilocularis	fibrillin 1	0.0292	0.0355	1
Toxoplasma gondii	microneme protein MIC17B	0.0144	0.0012	0.0025
Brugia malayi	Trypsin family protein	0.0202	0.0148	0.0148
Schistosoma mansoni	cercarial elastase (S01 family)	0.0202	0.0148	0.0148
Schistosoma mansoni	cercarial elastase (S01 family)	0.0202	0.0148	0.0148
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0202	0.0148	0.0148
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0202	0.0148	0.4163
Schistosoma mansoni	hypothetical protein	0.0202	0.0148	0.0148
Loa Loa (eye worm)	hypothetical protein	0.0292	0.0355	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0012	0.0012
Echinococcus granulosus	enteropeptidase	0.0202	0.0148	0.4163
Loa Loa (eye worm)	TK/ROR protein kinase	0.0184	0.0105	0.0105
Loa Loa (eye worm)	CAMK/CAMKL/CHK1 protein kinase	0.4456	1	1
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0292	0.0355	0.0355
Loa Loa (eye worm)	PAN domain-containing protein	0.0144	0.0012	0.0012
Schistosoma mansoni	cercarial elastase (S01 family)	0.0202	0.0148	0.0148
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0202	0.0148	0.0148
Onchocerca volvulus		0.0144	0.0012	0.0045
Schistosoma mansoni	cercarial elastase (S01 family)	0.0202	0.0148	0.0148
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0144	0.0012	0.0025
Onchocerca volvulus		0.0144	0.0012	0.0045
Loa Loa (eye worm)	PAN domain-containing protein	0.0144	0.0012	0.0012
Brugia malayi	PAN domain containing protein	0.0144	0.0012	0.0012
Toxoplasma gondii	PAN domain-containing protein	0.0144	0.0012	0.0025
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0144	0.0012	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0144	0.0012	0.0012
Echinococcus multilocularis	Mastin	0.0202	0.0148	0.4163
Brugia malayi	Trypsin-like protease protein 5	0.0202	0.0148	0.0148
Echinococcus granulosus	Mastin	0.0202	0.0148	0.4163
Onchocerca volvulus		0.0202	0.0148	0.0534
Brugia malayi	PAN domain containing protein	0.0144	0.0012	0.0012
Onchocerca volvulus		0.0144	0.0012	0.0045
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0292	0.0355	0.073
Brugia malayi	PAN domain containing protein	0.0144	0.0012	0.0012
Onchocerca volvulus		0.0202	0.0148	0.0534
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0292	0.0355	0.0355
Toxoplasma gondii	microneme protein MIC4	0.0144	0.0012	0.0025

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 195 nM	Inhibition of HCV 1a NS5B polymerase	ChEMBL.	17300933
IC50 (binding)	= 910 nM	Inhibition of HCV 1b NS5B polymerase	ChEMBL.	17300933

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: CHEMBL246668

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 453486