TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 591.511 | Formula: C21H21N9O10S
H donors: 5 H acceptors: 12 LogP: -1.04 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: COC(=O)c1nnn(c1)c1nc(N)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COS(=O)(=O)NC(=O)c1ccccc1O
InChi: 1S/C21H21N9O10S/c1-38-20(35)10-6-30(28-26-10)21-24-16(22)13-17(25-21)29(8-23-13)19-15(33)14(32)12(40-19)7-39-41(36,37)27-18(34)9-4-2-3-5-11(9)31/h2-6,8,12,14-15,19,31-33H,7H2,1H3,(H,27,34)(H2,22,24,25)/t12-,14-,15-,19-/m1/s1
InChiKey: RGXRCUAAQRMPSQ-QEPJRFBGSA-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
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0055	0.1064	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0029	0.0313	0.0313
Schistosoma mansoni	hypothetical protein	0.0029	0.0313	0.0313
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0085	0.1961	0.2816
Schistosoma mansoni	hypothetical protein	0.0029	0.0313	0.0313
Onchocerca volvulus	Glucosylceramidase homolog	0.0166	0.4376	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.4376	0.6284
Schistosoma mansoni	aldehyde dehydrogenase	0.0048	0.0864	0.0864
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0113	0.2798	0.4017
Echinococcus multilocularis	GPCR, family 2	0.0029	0.0313	0.0313
Schistosoma mansoni	tar DNA-binding protein	0.0113	0.2798	0.2798
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0055	0.1064	0.1064
Schistosoma mansoni	tar DNA-binding protein	0.0113	0.2798	0.2798
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.6964	1
Echinococcus granulosus	tar DNA binding protein	0.0113	0.2798	0.2798
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0048	0.0864	0.0864
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.6964	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.4376	0.6284
Echinococcus multilocularis	geminin	0.0355	1	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0055	0.1064	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.4376	0.6284
Trichomonas vaginalis	ap endonuclease, putative	0.0055	0.1064	0.1527
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0055	0.1064	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.6964	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0048	0.0864	0.812
Brugia malayi	latrophilin 2 splice variant baaae	0.0064	0.1329	0.1909
Brugia malayi	hypothetical protein	0.0035	0.0486	0.0698
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0029	0.0313	0.0313
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0085	0.1961	0.1961
Entamoeba histolytica	hypothetical protein	0.0035	0.0486	0.457
Schistosoma mansoni	tar DNA-binding protein	0.0113	0.2798	0.2798
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.4376	0.6284
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.4642	0.6665
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0055	0.1064	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0055	0.1064	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0029	0.0313	0.0313
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0055	0.1064	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0093	0.2205	0.3166
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0253	0.6964	1
Schistosoma mansoni	hypothetical protein	0.0355	1	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0055	0.1064	0.1064
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0048	0.0864	0.812
Schistosoma mansoni	ap endonuclease	0.0055	0.1064	0.1064
Brugia malayi	TAR-binding protein	0.0113	0.2798	0.4017
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0085	0.1961	0.1961
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.4642	0.6665
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.4376	0.6284
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0093	0.2205	0.3166
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.6964	1
Schistosoma mansoni	tar DNA-binding protein	0.0113	0.2798	0.2798
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0048	0.0864	0.812
Echinococcus multilocularis	tar DNA binding protein	0.0113	0.2798	0.2798
Entamoeba histolytica	hypothetical protein	0.0035	0.0486	0.457
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0486	0.0486
Toxoplasma gondii	exonuclease III APE	0.0055	0.1064	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0055	0.1064	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0055	0.1064	0.5
Brugia malayi	RNA binding protein	0.0113	0.2798	0.4017
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0085	0.1961	0.1961
Loa Loa (eye worm)	RNA binding protein	0.0113	0.2798	0.4017
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.6964	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0313	0.045
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1329	0.1909
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0048	0.0864	0.812
Schistosoma mansoni	ap endonuclease	0.0055	0.1064	0.1064
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0055	0.1064	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0486	0.0486
Trichomonas vaginalis	ap endonuclease, putative	0.0055	0.1064	0.1527
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0085	0.1961	0.1961
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0055	0.1064	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0486	0.0486
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0048	0.0864	0.0864
Schistosoma mansoni	hypothetical protein	0.0029	0.0313	0.0313
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0055	0.1064	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0113	0.2798	0.4017
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0085	0.1961	0.1961
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0029	0.0313	0.045
Schistosoma mansoni	hypothetical protein	0.0029	0.0313	0.0313
Entamoeba histolytica	hypothetical protein	0.0035	0.0486	0.457
Loa Loa (eye worm)	TAR-binding protein	0.0113	0.2798	0.4017
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0253	0.6964	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0085	0.1961	0.2816
Trichomonas vaginalis	glucosylceramidase, putative	0.0253	0.6964	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0048	0.0864	0.0864
Schistosoma mansoni	hypothetical protein	0.0064	0.1329	0.1329
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0085	0.1961	0.1961
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0093	0.2205	0.3166
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0029	0.0313	0.0313
Brugia malayi	Latrophilin receptor protein 2	0.0029	0.0313	0.045
Entamoeba histolytica	hypothetical protein	0.0035	0.0486	0.457
Schistosoma mansoni	hypothetical protein	0.0355	1	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0055	0.1064	0.5
Loa Loa (eye worm)	hypothetical protein	0.0093	0.2205	0.3166
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0055	0.1064	0.1527
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.4376	0.6284
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0085	0.1961	0.1961
Echinococcus granulosus	GPCR family 2	0.0029	0.0313	0.0313
Schistosoma mansoni	tar DNA-binding protein	0.0113	0.2798	0.2798
Trichomonas vaginalis	glucosylceramidase, putative	0.0166	0.4376	0.6284
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0029	0.0313	0.045
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0048	0.0864	0.812
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0486	0.0486
Brugia malayi	exodeoxyribonuclease III family protein	0.0055	0.1064	0.1527

Activities

No activities found for this compound.

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: CHEMBL1198603

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1166146