TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 445.553 | Formula: C18H27N3O6S2
H donors: 2 H acceptors: 4 LogP: 2.88 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1c(NC(=O)NS(=O)(=O)N2CCOCC2)sc2c1CCC(C2)(C)C
InChi: 1S/C18H27N3O6S2/c1-4-27-16(22)14-12-5-6-18(2,3)11-13(12)28-15(14)19-17(23)20-29(24,25)21-7-9-26-10-8-21/h4-11H2,1-3H3,(H2,19,20,23)
InChiKey: NQESGWXXYKXKQW-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
Echinococcus granulosus	ATP dependent DNA helicase PIF1	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
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
Entamoeba histolytica	hypothetical protein, conserved	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
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 donovani	PIF1 helicase-like protein, putative	Get druggable targets OG5_128192	All targets in OG5_128192
Schistosoma mansoni	hypothetical protein	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
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 PIF6, putative	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
Trichomonas vaginalis	conserved hypothetical protein	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
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 donovani	PIF1 helicase-like protein, putative	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
Echinococcus multilocularis	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
Candida albicans	DNA helicase	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
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
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
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 major	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
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
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	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 brucei	DNA repair and recombination helicase protein PIF7	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
Echinococcus granulosus	tar DNA binding protein	0.0074	0.3811	0.3811
Echinococcus multilocularis	expressed conserved protein	0.0092	0.5484	0.5484
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0043	0.0933	0.1543
Schistosoma mansoni	hypothetical protein	0.004	0.0637	0.1029
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0043	0.0933	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.0779	0.0779
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1106	0.1789
Schistosoma mansoni	hypothetical protein	0.004	0.0637	0.1029
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0779	0.8357
Brugia malayi	RNA binding protein	0.0074	0.3811	0.5759
Schistosoma mansoni	patched 1	0.0042	0.0779	0.126
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1106	0.1106
Echinococcus multilocularis	protein dispatched 1	0.0048	0.1338	0.1338
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.6043	0.6043
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1106	0.1106
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0078	0.4168	0.6438
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0933	0.2237
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1106	0.0621
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1106	0.1106
Echinococcus multilocularis	Niemann Pick C1 protein	0.0139	1	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0933	0.2237
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1106	0.1106
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0078	0.4168	0.6438
Brugia malayi	Inositol-1	0.0043	0.0933	0.0291
Echinococcus multilocularis	transcription factor Dp 1	0.0045	0.1074	0.1074
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3811	0.6161
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.3811	0.5759
Echinococcus multilocularis	protein patched	0.0042	0.0779	0.0779
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.0779	0.0779
Echinococcus multilocularis	inositol monophosphatase 1	0.0043	0.0933	0.0933
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0078	0.4168	1
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0078	0.4168	1
Loa Loa (eye worm)	RNA binding protein	0.0074	0.3811	0.5759
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0933	0.2237
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3811	0.6161
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3811	0.6161
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0078	0.4168	0.6738
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.3811	0.5759
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.6043	1
Giardia lamblia	Rrm3p helicase	0.0034	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3811	0.6161
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0043	0.0933	0.5
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.6186	1
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0078	0.4168	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0043	0.0933	0.5
Echinococcus granulosus	inositol monophosphatase 1	0.0043	0.0933	0.0933
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.6043	1
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0039	0.0502	0.5
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0043	0.0933	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1106	0.1789
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.3811	0.5759
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0078	0.4168	1
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0078	0.4168	0.6897
Schistosoma mansoni	inositol monophosphatase	0.0043	0.0933	0.1508
Schistosoma mansoni	hypothetical protein	0.004	0.0637	0.1029
Trichomonas vaginalis	inositol monophosphatase, putative	0.0043	0.0933	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1106	0.0621
Echinococcus granulosus	expressed conserved protein	0.0092	0.5484	0.5484
Loa Loa (eye worm)	hypothetical protein	0.0097	0.6043	1
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0039	0.0502	0.5
Schistosoma mansoni	hypothetical protein	0.004	0.0637	0.1029
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.0779	0.0779
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1106	0.1789
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0078	0.4168	0.4168
Loa Loa (eye worm)	hypothetical protein	0.0051	0.167	0.1691
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.6043	0.6043
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0078	0.4168	0.4168
Echinococcus granulosus	transcription factor Dp 1	0.0045	0.1074	0.1074
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.3811	0.6161
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.3811	0.3811
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0043	0.0933	1
Loa Loa (eye worm)	inositol-1	0.0043	0.0933	0.0291
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0043	0.0933	0.2237
Schistosoma mansoni	inositol monophosphatase	0.0043	0.0933	0.1508
Brugia malayi	TAR-binding protein	0.0074	0.3811	0.5759

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.3 uM	Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase	ChEMBL.	16260131
IC50 (binding)	= 0.3 uM	Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase	ChEMBL.	16260131
IC50 (binding)	= 2.5 uM	Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase	ChEMBL.	16260131
IC50 (binding)	= 2.5 uM	Inhibitory activity against delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase	ChEMBL.	16260131

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: CHEMBL198134

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 348778