TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 455.548 | Formula: C20H31N4O6S-
H donors: 3 H acceptors: 5 LogP: 0.47 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCC1OC(CC1O)n1ccc(nc1=O)SCC(=O)NC1CC(C)(C)N(C(C1)(C)C)[O-]
InChi: 1S/C20H31N4O6S/c1-19(2)8-12(9-20(3,4)24(19)29)21-15(27)11-31-16-5-6-23(18(28)22-16)17-7-13(26)14(10-25)30-17/h5-6,12-14,17,25-26H,7-11H2,1-4H3,(H,21,27)/q-1
InChiKey: ZPZBSPPEMDTQCO-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
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0008	0.064
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0038	0.0036	0.2853
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0059	0.0128	1
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0062	0.0141	0.0133
Brugia malayi	photoreceptor-specific nuclear receptor	0.0038	0.0036	0.2364
Echinococcus multilocularis	glycine receptor subunit beta	0.0059	0.0128	0.012
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0038	0.0036	0.2364
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0059	0.0128	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0038	0.0036	0.2364
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0059	0.0128	0.012
Echinococcus granulosus	ecdysone induced protein 78C	0.0038	0.0036	0.0028
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0032	0.0008	0.0008
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0038	0.0036	0.2364
Brugia malayi	Melibiase family protein	0.0041	0.005	0.3507
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0059	0.0128	0.012
Brugia malayi	Nuclear hormone receptor-like 1	0.0038	0.0036	0.2364
Echinococcus granulosus	FTZ F1 alpha	0.0038	0.0036	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0038	0.0036	0.2364
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0059	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0076	0.0203	0.0195
Echinococcus granulosus	p2X purinoceptor 4	0.2296	1	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0059	0.0128	0.012
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0008	0.064
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0059	0.0128	0.012
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0059	0.0128	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0038	0.0036	0.0036
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0059	0.0128	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0038	0.0036	0.2364
Onchocerca volvulus	Putative nachr subunit	0.0059	0.0128	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0038	0.0036	0.0028
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0062	0.0141	0.0141
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0038	0.0036	0.0028
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0038	0.0036	0.2364
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0036	0.2853
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0032	0.0008	0.0008
Onchocerca volvulus		0.0059	0.0128	1
Brugia malayi	Cation transporter family protein	0.0059	0.0128	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0038	0.0036	0.2364
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0062	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Loa Loa (eye worm)	ACC-1 protein	0.0059	0.0128	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0038	0.0036	0.0028
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0059	0.0128	0.012
Echinococcus granulosus	nAChR subunit	0.0059	0.0128	0.012
Loa Loa (eye worm)	ACC-1 protein	0.0059	0.0128	1
Schistosoma mansoni	hypothetical protein	0.0076	0.0203	0.0203
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0038	0.0036	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0008	0.064
Schistosoma mansoni	nAChR subunit	0.0059	0.0128	0.0128
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0038	0.0036	0.2853
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0059	0.0128	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0038	0.0036	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0036	0.2853
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0059	0.0128	0.012
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0036	0.2853
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0059	0.0128	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0038	0.0036	0.0028
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0059	0.0128	0.012
Echinococcus granulosus	p2X purinoceptor 4	0.2296	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0038	0.0036	0.0036
Onchocerca volvulus		0.0059	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0008	0.064
Schistosoma mansoni	coup transcription factor	0.0038	0.0036	0.0036
Brugia malayi	nuclear receptor NHR-88	0.0038	0.0036	0.2364
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0038	0.0036	0.2853
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0062	0.0141	0.0133
Schistosoma mansoni	nAChR subunit	0.0059	0.0128	0.0128
Onchocerca volvulus		0.0059	0.0128	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0038	0.0036	0.0036
Toxoplasma gondii	melibiase subfamily protein	0.0062	0.0141	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0059	0.0128	0.0128
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0059	0.0128	1
Schistosoma mansoni	neurotransmitter gated ion channel	0.0032	0.0008	0.0008
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0059	0.0128	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0062	0.0141	0.0141
Echinococcus multilocularis	nAChR subunit	0.0059	0.0128	0.012
Onchocerca volvulus	Protein ultraspiracle homolog	0.0038	0.0036	0.2853
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0038	0.0036	0.2364
Onchocerca volvulus		0.0032	0.0008	0.064
Echinococcus multilocularis	glycine receptor subunit beta	0.0059	0.0128	0.012
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0038	0.0036	0.2364
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0038	0.0036	0.2364
Schistosoma mansoni	nAChR subunit	0.0059	0.0128	0.0128
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0059	0.0128	0.0128
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0062	0.0141	0.0133
Brugia malayi	steroid hormone receptor	0.0038	0.0036	0.2364
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0059	0.0128	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0059	0.0128	1
Schistosoma mansoni	P2X receptor subunit	0.2296	1	1
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0059	0.0128	0.012
Schistosoma mansoni	P2X receptor subunit	0.2296	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0038	0.0036	0.2364
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0038	0.0036	0.2853
Echinococcus granulosus	Solute carrier family 22 5	0.0624	0.2622	0.2616
Loa Loa (eye worm)	hypothetical protein	0.0041	0.005	0.3922
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0038	0.0036	0.2364
Brugia malayi	ecdysteroid receptor	0.0038	0.0036	0.2364
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0038	0.0036	0.2853
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0059	0.0128	0.012
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0036	0.2853
Schistosoma mansoni	P2X receptor subunit	0.2296	1	1
Loa Loa (eye worm)	LGC-31 protein	0.0059	0.0128	1
Onchocerca volvulus		0.0059	0.0128	1
Onchocerca volvulus		0.0038	0.0036	0.2853
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0038	0.0036	0.0028
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0038	0.0036	0.0028
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0041	0.005	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0038	0.0036	0.0028
Onchocerca volvulus		0.0032	0.0008	0.064
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0059	0.0128	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0008	0.064
Schistosoma mansoni	nAChR subunit	0.0059	0.0128	0.0128
Onchocerca volvulus		0.0059	0.0128	1
Onchocerca volvulus		0.0059	0.0128	1
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0059	0.0128	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Echinococcus granulosus	tumor protein p63	0.0204	0.0767	0.076
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0059	0.0128	0.012
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0038	0.0036	0.0028
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0059	0.0128	0.0128
Brugia malayi	nuclear hormone receptor	0.0038	0.0036	0.2364
Schistosoma mansoni	nAChR subunit	0.0059	0.0128	0.0128
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0059	0.0128	1
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0059	0.0128	0.012
Loa Loa (eye worm)	steroid hormone receptor	0.0038	0.0036	0.2853
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0041	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0008	0.064
Echinococcus multilocularis	p2X purinoceptor 4	0.2296	1	1
Echinococcus multilocularis	FTZ F1 alpha	0.0038	0.0036	0.0028
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0059	0.0128	0.012
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0114	0.0371	0.0363
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0059	0.0128	0.012
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0059	0.0128	0.012
Entamoeba histolytica	hypothetical protein	0.0032	0.0008	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Schistosoma mansoni	P2X receptor subunit	0.2296	1	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0059	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0008	0.064
Schistosoma mansoni	retinoic acid receptor RXR	0.0038	0.0036	0.0036
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0038	0.0036	0.0036
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0059	0.0128	1
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0059	0.0128	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0038	0.0036	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0036	0.2853
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0038	0.0036	0.0036
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0038	0.0036	0.0028
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0059	0.0128	0.012
Schistosoma mansoni	nAChR subunit	0.0059	0.0128	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0008	0.064
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0036	0.2853
Brugia malayi	Steroid receptor seven-up type 2	0.0038	0.0036	0.2364
Onchocerca volvulus	Bile acid receptor homolog	0.0038	0.0036	0.2853
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0059	0.0128	0.012
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0059	0.0128	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0038	0.0036	0.0028
Brugia malayi	Cation transporter family protein	0.0059	0.0128	1
Schistosoma mansoni	thyroid hormone receptor	0.0114	0.0371	0.0371
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0038	0.0036	0.2853
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0059	0.0128	1
Echinococcus granulosus	glycine receptor subunit beta	0.0059	0.0128	0.012
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0038	0.0036	0.2364
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0059	0.0128	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0038	0.0036	0.2853
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0059	0.0128	0.0128
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0036	0.2853
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0076	0.0203	0.0195
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0038	0.0036	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0059	0.0128	0.012
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0059	0.0128	1
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0059	0.0128	0.012
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0038	0.0036	0.0028
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0038	0.0036	0.2853
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0038	0.0036	0.0028
Schistosoma mansoni	thyroid hormone receptor	0.0114	0.0371	0.0371
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0038	0.0036	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Echinococcus multilocularis	p2X purinoceptor 4	0.2296	1	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0059	0.0128	0.012
Schistosoma mansoni	nAChR subunit	0.0059	0.0128	0.0128
Brugia malayi	Cation transporter family protein	0.0059	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0008	0.064
Echinococcus granulosus	glycine receptor subunit beta	0.0059	0.0128	0.012
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0059	0.0128	1
Loa Loa (eye worm)	GABA receptor subunit	0.0032	0.0008	0.064
Brugia malayi	excitatory GABA receptor EXP-1A	0.0059	0.0128	1
Schistosoma mansoni	nuclear hormone receptor	0.0038	0.0036	0.0036
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0059	0.0128	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0059	0.0128	1
Echinococcus multilocularis	p2X purinoceptor 4	0.2296	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0036	0.2853
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0062	0.0141	0.0141
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0059	0.0128	0.012
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Echinococcus multilocularis	tumor protein p63	0.0204	0.0767	0.076
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0041	0.005	0.005
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0059	0.0128	0.012
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0128	1

Activities

Activity type	Activity value	Assay description	Source	Reference
K ass (binding)	0 M-1	Association constant (Kassoc) of the compound was determined towards Thymidylate synthase binding site by electron spin resonance; IA means inactive	ChEMBL.	3027327

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: 126581

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 25991