TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 343.723 | Formula: C12H14ClN5O5
H donors: 3 H acceptors: 6 LogP: -0.74 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: ClCCOC(=O)C1OC(C(C1O)O)n1cnc2c1ncnc2N
InChi: 1S/C12H14ClN5O5/c13-1-2-22-12(21)8-6(19)7(20)11(23-8)18-4-17-5-9(14)15-3-16-10(5)18/h3-4,6-8,11,19-20H,1-2H2,(H2,14,15,16)
InChiKey: AGNKIWHXJZQJIJ-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	alpha-glucosidase	0.0168	0.4374	0.4374
Echinococcus multilocularis	adenosylhomocysteinase	0.0156	0.405	0.405
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0018	0.022	0.0377
Mycobacterium ulcerans	S-adenosyl-L-homocysteine hydrolase	0.0156	0.405	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0018	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0018	0.022	0.0377
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0265	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0018	0.022	0.0377
Brugia malayi	Adenosylhomocysteinase	0.0156	0.405	0.6941
Brugia malayi	N-terminal motif family protein	0.0179	0.4693	0.8045
Schistosoma mansoni	hypothetical protein	0.0371	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0018	0.022	0.0377
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0265	0.0229
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0265	0.0455
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.022	0.022
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0265	0.0229
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.022	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0018	0.022	0.0377
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0116	0.2946	0.2946
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0265	0.0229
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0018	0.022	0.0377
Trypanosoma brucei	S-adenosylhomocysteine hydrolase, putative	0.0156	0.405	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0265	0.0229
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0156	0.405	0.616
Loa Loa (eye worm)	hypothetical protein	0.0018	0.022	0.0377
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.022	0.0377
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0579	0.083
Trypanosoma brucei	flap endonuclease-1 (FEN-1), putative	0.0031	0.0593	0.1075
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0043	0.0928	0.1195
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0043	0.0928	0.1195
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0043	0.0928	0.1939
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0043	0.0928	0.1195
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0018	0.022	0.022
Onchocerca volvulus	Protein ultraspiracle homolog	0.0018	0.022	0.0069
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0018	0.022	0.022
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0018	0.022	0.0377
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0265	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0018	0.022	0.0377
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0265	0.0455
Brugia malayi	nuclear receptor NHR-88	0.0018	0.022	0.0377
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0018	0.022	0.022
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.022	0.0377
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0018	0.022	0.0377
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0156	0.405	0.616
Entamoeba histolytica	Flap nuclease, putative	0.0031	0.0593	0.1075
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0579	0.0579
Schistosoma mansoni	alpha glucosidase	0.0043	0.0928	0.0928
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0018	0.022	0.0377
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0043	0.0928	0.1939
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0579	0.0993
Schistosoma mansoni	ap endonuclease	0.0019	0.0265	0.0265
Loa Loa (eye worm)	hypothetical protein	0.0018	0.022	0.0377
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0018	0.022	0.022
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.0156	0.405	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0195	0.5125	0.5125
Onchocerca volvulus		0.0155	0.4026	0.6122
Toxoplasma gondii	S-Adenosyl homocysteine hydrolase	0.0156	0.405	1
Loa Loa (eye worm)	hypothetical protein	0.0179	0.4693	0.8045
Trichomonas vaginalis	set domain proteins, putative	0.0243	0.6464	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0018	0.022	0.0377
Echinococcus multilocularis	geminin	0.0371	1	1
Brugia malayi	steroid hormone receptor	0.0018	0.022	0.0377
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0928	0.1939
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0018	0.022	0.0377
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0928	0.1195
Schistosoma mansoni	nuclear hormone receptor	0.0018	0.022	0.022
Loa Loa (eye worm)	steroid hormone receptor	0.0018	0.022	0.0377
Trypanosoma brucei	glucosidase, putative	0.0043	0.0928	0.1939
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0265	0.5
Plasmodium falciparum	flap endonuclease 1	0.0031	0.0593	0.0866
Brugia malayi	Steroid receptor seven-up type 2	0.0018	0.022	0.0377
Loa Loa (eye worm)	hypothetical protein	0.0018	0.022	0.0377
Echinococcus granulosus	lysosomal alpha glucosidase	0.0195	0.5125	0.5125
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.022	0.0377
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0018	0.022	0.022
Brugia malayi	hypothetical protein	0.0155	0.4026	0.6901
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0016	0.0177	0.0303
Schistosoma mansoni	adenosylhomocysteinase	0.0097	0.2403	0.2403
Schistosoma mansoni	adenosylhomocysteinase	0.0097	0.2403	0.2403
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0018	0.022	0.0377
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.023	0.6093	0.9409
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0928	0.1195
Giardia lamblia	Flap structure-specific endonuclease	0.0031	0.0593	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0177	0.0303
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.022	0.022
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0195	0.5125	0.8785
Loa Loa (eye worm)	hypothetical protein	0.0212	0.5603	0.9604
Toxoplasma gondii	adenosylhomocysteinase, putative	0.0156	0.405	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0928	0.1939
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0018	0.022	0.022
Schistosoma mansoni	ap endonuclease	0.0019	0.0265	0.0265
Schistosoma mansoni	adenosylhomocysteinase	0.0156	0.405	0.405
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0018	0.022	0.022
Plasmodium vivax	adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative	0.0156	0.405	1
Plasmodium falciparum	adenosylhomocysteinase	0.0156	0.405	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.022	0.022
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.022	0.022
Echinococcus granulosus	FTZ F1 alpha	0.0018	0.022	0.022
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0265	0.0141
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0579	0.0579
Plasmodium vivax	SET domain protein, putative	0.0031	0.0579	0.083
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0018	0.022	0.0377
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0579	0.0579
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0043	0.0928	0.1195
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0265	0.0229
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.022	0.022
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0579	0.0579
Trichomonas vaginalis	flap endonuclease-1, putative	0.0031	0.0593	0.0662
Brugia malayi	ecdysteroid receptor	0.0018	0.022	0.0377
Echinococcus multilocularis	ecdysone induced protein 78C	0.0018	0.022	0.022
Schistosoma mansoni	flap endonuclease-1	0.0028	0.051	0.051
Brugia malayi	photoreceptor-specific nuclear receptor	0.0018	0.022	0.0377
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0018	0.022	0.0377
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0018	0.022	0.0377
Echinococcus granulosus	neutral alpha glucosidase AB	0.0043	0.0928	0.0928
Schistosoma mansoni	adenosylhomocysteinase	0.0097	0.2403	0.2403
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0548	0.0548
Onchocerca volvulus		0.0031	0.0579	0.0641
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0018	0.022	0.022
Mycobacterium tuberculosis	Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase)	0.0156	0.405	1
Leishmania major	flap endonuclease-1 (FEN-1), putative	0.0031	0.0593	0.1075
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0579	0.0579
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.022	0.0377
Leishmania major	S-adenosylhomocysteine hydrolase	0.0156	0.405	1
Onchocerca volvulus		0.0018	0.022	0.0069
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0579	0.0579
Onchocerca volvulus		0.0243	0.6464	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0143	0.3684	0.6314
Brugia malayi	Pre-SET motif family protein	0.0214	0.5647	0.9679
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0043	0.0928	0.159
Loa Loa (eye worm)	hypothetical protein	0.0155	0.4026	0.6901
Brugia malayi	Pre-SET motif family protein	0.0031	0.0579	0.0993
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0043	0.0928	0.0928
Brugia malayi	MH2 domain containing protein	0.0143	0.3684	0.6314
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0928	0.1195
Echinococcus multilocularis	flap endonuclease 1	0.0031	0.0593	0.0593
Plasmodium vivax	flap endonuclease 1, putative	0.0031	0.0593	0.0866
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0018	0.022	0.0377
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0107	0.2688	0.2688
Mycobacterium leprae	putative S-adenosyl-L-homocysteine hydrolase SahH	0.0156	0.405	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.022	0.0377
Schistosoma mansoni	RAR-like nuclear receptor	0.0018	0.022	0.022
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0018	0.022	0.022
Brugia malayi	nuclear hormone receptor	0.0221	0.5834	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0579	0.0579
Loa Loa (eye worm)	MH2 domain-containing protein	0.0143	0.3684	0.6314
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0265	0.5
Schistosoma mansoni	adenosylhomocysteinase	0.0097	0.2403	0.2403
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0018	0.022	0.022
Entamoeba histolytica	adenosylhomocysteinase, putative	0.0156	0.405	1
Loa Loa (eye worm)	adenosylhomocysteinase	0.0156	0.405	0.6941
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0018	0.022	0.022
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0214	0.5647	0.9679
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0043	0.0928	0.175
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0018	0.022	0.0377
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0928	0.1195
Leishmania major	alpha glucosidase II subunit, putative	0.0043	0.0928	0.1939
Trypanosoma cruzi	S-adenosylhomocysteine hydrolase, putative	0.0156	0.405	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0018	0.022	0.022
Echinococcus multilocularis	FTZ F1 alpha	0.0018	0.022	0.022
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0195	0.5125	0.8785
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0265	0.0141
Loa Loa (eye worm)	flap endonuclease-1	0.0031	0.0593	0.1016
Brugia malayi	nuclear hormone receptor	0.0018	0.022	0.0377
Echinococcus granulosus	adenosylhomocysteinase	0.0156	0.405	0.405
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0018	0.022	0.022
Schistosoma mansoni	coup transcription factor	0.0018	0.022	0.022
Onchocerca volvulus		0.0113	0.2851	0.4253
Brugia malayi	Flap endonuclease-1	0.0031	0.0593	0.1016
Trichomonas vaginalis	alpha-glucosidase, putative	0.0043	0.0928	0.1195
Schistosoma mansoni	hypothetical protein	0.0371	1	1
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0221	0.5834	1
Schistosoma mansoni	alpha-glucosidase	0.0168	0.4374	0.4374
Trichomonas vaginalis	adenosylhomocysteinase, putative	0.0049	0.1086	0.1447
Echinococcus granulosus	flap endonuclease 1	0.0031	0.0593	0.0593
Trypanosoma cruzi	flap endonuclease-1 (FEN-1), putative	0.0031	0.0593	0.1075
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0179	0.4693	0.7184
Echinococcus granulosus	ecdysone induced protein 78C	0.0018	0.022	0.022
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0018	0.022	0.022
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0195	0.5125	0.5125
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0031	0.0593	0.0866
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0018	0.022	0.0377
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0018	0.022	0.022
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.022	0.0377
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0043	0.0928	0.159
Onchocerca volvulus	Bile acid receptor homolog	0.0018	0.022	0.0069
Schistosoma mansoni	retinoic acid receptor RXR	0.0116	0.2946	0.2946

Activities

Activity type	Activity value	Assay description	Source	Reference
K2 (binding)	= 0.35 min-1	Inhibition of S-adenosyl-L-homocysteine hydrolase, dissociation constant.	ChEMBL.	8863793
Ki (binding)	= 0.32 uM	Inhibition of S-adenosyl-L-homocysteine hydrolase, inactivation rate constant.	ChEMBL.	8863793
Ratio (binding)	= 1.1	Inhibition of S-adenosyl-L-homocysteine hydrolase, second order rate constant k2/KI	ChEMBL.	8863793

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: 319773

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 230303