TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 412.462 | Formula: C20H20N4O4S
H donors: 3 H acceptors: 4 LogP: 2.3 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CC(CNn1c(=O)c(C2=NS(=O)(=O)c3c(N2)cccc3)c(c2c1cccc2)O)C
InChi: 1S/C20H20N4O4S/c1-12(2)11-21-24-15-9-5-3-7-13(15)18(25)17(20(24)26)19-22-14-8-4-6-10-16(14)29(27,28)23-19/h3-10,12,21,25H,11H2,1-2H3,(H,22,23)
InChiKey: RLRYNTUSJNHWRS-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

Species	Target name	Source	Bibliographic reference
Hepatitis C virus	Hepatitis C virus NS5B RNA-dependent RNA polymerase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania donovani	PIF1 helicase-like protein, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma brucei gambiense	DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania infantum	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Candida albicans	DNA helicase	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma brucei gambiense	DNA repair and recombination helicase protein PIF1, putative,DNA repair and recombination protein, mitochondrial precursor, puta	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Schistosoma japonicum	ko:K01529 PIF1 5'-to-3' DNA helicase [EC:3.6.1.-], putative	Get druggable targets OG5_128192	All targets in OG5_128192
Echinococcus granulosus	ATP dependent DNA helicase PIF1	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania mexicana	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	Get druggable targets OG5_128192	All targets in OG5_128192
Entamoeba histolytica	hypothetical protein, conserved	Get druggable targets OG5_128192	All targets in OG5_128192
Giardia lamblia	Rrm3p helicase	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Candida albicans	similar to putative DNA helicase involved in repair and recombination of mitochondrial DNA that also plays a role in (nuclear) c	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania braziliensis	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma congolense	DNA repair and recombination helicase protein PIF6	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania infantum	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_128192	All targets in OG5_128192
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania mexicana	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania braziliensis	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Candida albicans	similar to PIF1 DNA helicase	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma congolense	DNA repair and recombination protein, mitochondrial precursor, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Leishmania donovani	PIF1 helicase-like protein, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	Get druggable targets OG5_128192	All targets in OG5_128192
Entamoeba histolytica	DNA repair and recombination protein, putative	Get druggable targets OG5_128192	All targets in OG5_128192

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	hypothetical protein	0.0464	0.344	0.4798
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0464	0.344	0.4798
Loa Loa (eye worm)	hypothetical protein	0.0842	0.7933	0.7933
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0464	0.344	0.344
Trichomonas vaginalis	AGC family protein kinase	0.0174	0	0.5
Brugia malayi	Protein kinase c protein 2	0.0605	0.5112	0.7131
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0778	0.7169	1
Loa Loa (eye worm)	hypothetical protein	0.0462	0.3416	0.3416
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0464	0.344	0.4798
Brugia malayi	protein kinase C II.	0.0384	0.2492	0.3476
Entamoeba histolytica	protein kinase, putative	0.0174	0	0.5
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0462	0.3416	0.4765
Echinococcus granulosus	carbonic anhydrase	0.0464	0.344	0.4798
Echinococcus granulosus	protein kinase c iota type	0.0297	0.1462	0.2039
Echinococcus multilocularis	carbonic anhydrase	0.0464	0.344	0.4798
Trypanosoma brucei	carbonic anhydrase-like protein	0.0778	0.7169	1
Echinococcus multilocularis	protein kinase c iota type	0.0297	0.1462	0.2039
Entamoeba histolytica	protein kinase, putative	0.0174	0	0.5
Echinococcus granulosus	Protein kinase C brain isozyme	0.0775	0.7135	0.9952
Onchocerca volvulus		0.0842	0.7933	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0174	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0174	0	0.5
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0778	0.7169	1
Schistosoma mansoni	carbonic anhydrase-related	0.0464	0.344	0.4798
Trichomonas vaginalis	AGC family protein kinase	0.0174	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0174	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0464	0.344	0.344
Echinococcus multilocularis	serine threonine protein kinase	0.0652	0.5673	0.7914
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0464	0.344	0.4798
Schistosoma mansoni	carbonic anhydrase-related	0.0464	0.344	0.4798
Trichomonas vaginalis	AGC family protein kinase	0.0174	0	0.5
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0778	0.7169	1
Trichomonas vaginalis	AGC family protein kinase	0.0174	0	0.5
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0464	0.344	0.4798
Trichomonas vaginalis	AGC family protein kinase	0.0174	0	0.5
Echinococcus granulosus	protein kinase c epsilon type	0.0384	0.2492	0.3476
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0778	0.7169	1
Echinococcus multilocularis	RNA directed DNA polymerase	0.0462	0.3416	0.4765
Entamoeba histolytica	protein kinase, putative	0.0174	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0174	0	0.5
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0464	0.344	0.4798
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0778	0.7169	0.5
Echinococcus multilocularis	protein kinase c epsilon type	0.0384	0.2492	0.3476
Schistosoma mansoni	serine/threonine protein kinase	0.0775	0.7135	0.9952
Schistosoma mansoni	serine/threonine protein kinase	0.0384	0.2492	0.3476
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0778	0.7169	0.5
Toxoplasma gondii	hypothetical protein	0.0464	0.344	1
Echinococcus multilocularis	carbonic anhydrase II	0.0778	0.7169	1
Echinococcus multilocularis	carbonic anhydrase	0.0464	0.344	0.4798
Loa Loa (eye worm)	hypothetical protein	0.0464	0.344	0.344
Loa Loa (eye worm)	hypothetical protein	0.0585	0.4878	0.4878
Echinococcus multilocularis	carbonic anhydrase	0.0464	0.344	0.4798
Loa Loa (eye worm)	hypothetical protein	0.0842	0.7933	0.7933
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0245	0.0841	0.1173
Trichomonas vaginalis	AGC family protein kinase	0.0174	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0464	0.344	0.344
Echinococcus granulosus	RNA directed DNA polymerase	0.0462	0.3416	0.4765
Echinococcus granulosus	protein kinase C gamma type	0.0652	0.5673	0.7914
Loa Loa (eye worm)	carbonic anhydrase 3	0.0778	0.7169	0.7169
Echinococcus granulosus	carbonic anhydrase	0.0464	0.344	0.4798
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0482	0.3651	0.3651
Schistosoma mansoni	serine/threonine protein kinase	0.0775	0.7135	0.9952
Trichomonas vaginalis	AGC family protein kinase	0.0174	0	0.5
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0778	0.7169	0.7169
Loa Loa (eye worm)	hypothetical protein	0.0966	0.9394	0.9394
Loa Loa (eye worm)	hypothetical protein	0.0842	0.7933	0.7933
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0384	0.2492	0.2492
Leishmania major	carbonic anhydrase-like protein	0.0778	0.7169	0.5
Echinococcus granulosus	carbonic anhydrase II	0.0778	0.7169	1
Schistosoma mansoni	carbonic anhydrase	0.0464	0.344	0.4798
Plasmodium falciparum	carbonic anhydrase	0.0464	0.344	0.5
Entamoeba histolytica	protein kinase, putative	0.0174	0	0.5
Schistosoma mansoni	atypical protein kinase C	0.0297	0.1462	0.2039
Echinococcus granulosus	carbonic anhydrase	0.0464	0.344	0.4798
Schistosoma mansoni	carbonic anhydrase-related	0.0464	0.344	0.4798
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0775	0.7135	0.9952

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 1.35 uM	Effective concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus	ChEMBL.	15745800
EC50 (binding)	= 1.35 uM	Effective concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus	ChEMBL.	15745800
IC50 (binding)	= 0.101 uM	Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus	ChEMBL.	15745800
IC50 (binding)	= 0.101 uM	Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1b Hepatitis C virus	ChEMBL.	15745800
IC50 (binding)	= 0.941 uM	Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus	ChEMBL.	15745800
IC50 (binding)	= 0.941 uM	Inhibition of HCV genotype 1 polymerase	ChEMBL.	17869118
IC50 (binding)	= 0.941 uM	Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of genotype 1a Hepatitis C virus	ChEMBL.	15745800
log(1/IC50) (binding)	= 0.0264 uM	Inhibition of HCV genotype 1 polymerase	ChEMBL.	17869118

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: CHEMBL180998

Bibliographic References

2 literature references were 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 318020