TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 409.458 | Formula: C21H19N3O4S
H donors: 2 H acceptors: 2 LogP: 4.54 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)C(=O)c1csc(n1)Nc1ccc2c(c1)cc[nH]2
InChi: 1S/C21H19N3O4S/c1-26-17-9-13(10-18(27-2)20(17)28-3)19(25)16-11-29-21(24-16)23-14-4-5-15-12(8-14)6-7-22-15/h4-11,22H,1-3H3,(H,23,24)
InChiKey: YZJSIEIAAPSBBN-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	0.0218	0.1528	0.1528
Leishmania major		0.0331	0.3231	0.5
Onchocerca volvulus		0.0777	1	1
Treponema pallidum	sodium- and chloride- dependent transporter	0.0777	1	0.5
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0218	0.1528	0.1528
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0331	0.3231	1
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0218	0.1528	0.1528
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0218	0.1528	0.1528
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0218	0.1528	0.1528
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0331	0.3231	0.3231
Schistosoma mansoni	nAChR subunit	0.0218	0.1528	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0216	0.0216
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0132	0.0216	0.0216
Echinococcus multilocularis	serotonin receptor	0.0416	0.4528	0.4528
Brugia malayi	Cation transporter family protein	0.0218	0.1528	0.1528
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0132	0.0216	0.0216
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0132	0.0216	0.043
Loa Loa (eye worm)	norepinephrine transporter	0.0777	1	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0218	0.1528	0.1528
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0218	0.1528	0.1528
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0218	0.1528	0.1528
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0132	0.0216	0.0216
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0132	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Loa Loa (eye worm)	LGC-31 protein	0.0218	0.1528	0.1528
Schistosoma mansoni	nAChR subunit	0.0218	0.1528	0.1528
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0132	0.0216	0.043
Brugia malayi	excitatory GABA receptor EXP-1A	0.0218	0.1528	0.1528
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0218	0.1528	0.1528
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0218	0.1528	0.1528
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0132	0.0216	0.0216
Schistosoma mansoni	alpha-glucosidase	0.015	0.0483	0.0483
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0218	0.1528	0.1528
Onchocerca volvulus		0.0132	0.0216	0.0216
Toxoplasma gondii	hypothetical protein	0.0132	0.0216	0.043
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0218	0.1528	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Echinococcus multilocularis	nAChR subunit	0.0218	0.1528	0.1528
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0331	0.3231	0.3231
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0132	0.0216	0.0216
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0218	0.1528	0.1528
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0345	0.3438	0.3438
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0218	0.1528	0.1528
Schistosoma mansoni	sodium/chloride dependent transporter	0.0777	1	1
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Schistosoma mansoni	sodium/chloride dependent transporter	0.0132	0.0216	0.0216
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0132	0.0216	0.0216
Onchocerca volvulus		0.0218	0.1528	0.1528
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0218	0.1528	0.1528
Onchocerca volvulus		0.0218	0.1528	0.1528
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0777	1	1
Onchocerca volvulus	Putative nachr subunit	0.0529	0.6228	0.6228
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0529	0.6228	0.6228
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Echinococcus multilocularis	glycine receptor subunit beta	0.0218	0.1528	0.1528
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0132	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0216	0.0216
Echinococcus multilocularis	glycine receptor subunit beta	0.0218	0.1528	0.1528
Plasmodium falciparum	transporter, putative	0.0132	0.0216	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0218	0.1528	0.1528
Schistosoma mansoni	alpha-glucosidase	0.015	0.0483	0.0483
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0218	0.1528	0.1528
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0529	0.6228	0.6228
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0132	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Schistosoma mansoni	sodium/chloride dependent transporter	0.0132	0.0216	0.0216
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0218	0.1528	0.1528
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0245	0.1935	0.5
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0132	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.047	0.5341	0.5341
Loa Loa (eye worm)	hypothetical protein	0.0416	0.4528	0.4528
Onchocerca volvulus		0.0218	0.1528	0.1528
Onchocerca volvulus		0.0218	0.1528	0.1528
Brugia malayi	fructose-1,6-bisphosphatase	0.0331	0.3231	0.3231
Loa Loa (eye worm)	hypothetical protein	0.0777	1	1
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0218	0.1528	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0216	0.0216
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0218	0.1528	0.1528
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0218	0.1528	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0529	0.6228	0.6228
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0132	0.0216	0.0216
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0174	0.085	0.085
Loa Loa (eye worm)	hypothetical protein	0.0529	0.6228	0.6228
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0218	0.1528	0.1528
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0132	0.0216	0.043
Loa Loa (eye worm)	hypothetical protein	0.0345	0.3438	0.3438
Onchocerca volvulus		0.0218	0.1528	0.1528
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0218	0.1528	0.1528
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0132	0.0216	0.0216
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0416	0.4528	0.4528
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0132	0.0216	0.0216
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0218	0.1528	0.1528
Echinococcus granulosus	lysosomal alpha glucosidase	0.0174	0.085	0.085
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0174	0.085	0.085
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0174	0.085	0.085
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Echinococcus granulosus	glycine receptor subunit beta	0.0218	0.1528	0.1528
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0218	0.1528	0.1528
Schistosoma mansoni	nAChR subunit	0.0218	0.1528	0.1528
Onchocerca volvulus		0.0132	0.0216	0.0216
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0218	0.1528	0.1528
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0132	0.0216	0.0216
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0331	0.3231	0.3231
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0132	0.0216	0.0216
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0132	0.0216	0.0216
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0218	0.1528	0.1528
Echinococcus granulosus	biogenic amine 5HT receptor	0.0416	0.4528	0.4528
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0218	0.1528	0.1528
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0218	0.1528	0.1528
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0529	0.6228	0.6228
Loa Loa (eye worm)	serotonin transporter b	0.0777	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0218	0.1528	0.1528
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0218	0.1528	0.1528
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0331	0.3231	0.3231
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0529	0.6228	0.6228
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0174	0.085	0.085
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0218	0.1528	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0216	0.0216
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0218	0.1528	0.1528
Onchocerca volvulus		0.0218	0.1528	0.1528
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0218	0.1528	0.1528
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0132	0.0216	0.0216
Entamoeba histolytica	hypothetical protein	0.0118	0	0.5
Onchocerca volvulus		0.0132	0.0216	0.0216
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0529	0.6228	0.6228
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Brugia malayi	hypothetical protein	0.0132	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0777	1	1
Brugia malayi	Dopamine receptor protein 1	0.047	0.5341	0.5341
Brugia malayi	Serotonin receptor	0.0513	0.599	0.599
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0216	0.0216
Echinococcus multilocularis	serotonin transporter	0.0777	1	1
Echinococcus multilocularis	serotonin receptor	0.0416	0.4528	0.4528
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0218	0.1528	0.1528
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0132	0.0216	0.0216
Schistosoma mansoni	nAChR subunit	0.0218	0.1528	0.1528
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0132	0.0216	0.0216
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0132	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0345	0.3438	0.3438
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0218	0.1528	0.1528
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0218	0.1528	0.1528
Brugia malayi	Cation transporter family protein	0.0218	0.1528	0.1528
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0132	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Loa Loa (eye worm)	ACC-1 protein	0.0218	0.1528	0.1528
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0218	0.1528	0.1528
Loa Loa (eye worm)	ACC-1 protein	0.0218	0.1528	0.1528
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0218	0.1528	0.1528
Echinococcus granulosus	glycine receptor subunit beta	0.0218	0.1528	0.1528
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0132	0.0216	0.0216
Echinococcus granulosus	nAChR subunit	0.0218	0.1528	0.1528
Schistosoma mansoni	nAChR subunit	0.0218	0.1528	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0416	0.4528	0.4528
Schistosoma mansoni	nAChR subunit	0.0218	0.1528	0.1528
Echinococcus granulosus	serotonin transporter	0.0777	1	1
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0345	0.3438	0.3438
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0132	0.0216	0.0216
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0218	0.1528	0.1528
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0331	0.3231	1
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0331	0.3231	1
Loa Loa (eye worm)	hypothetical protein	0.0777	1	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0529	0.6228	0.6228
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0218	0.1528	0.1528
Brugia malayi	Cation transporter family protein	0.0218	0.1528	0.1528
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0218	0.1528	0.1528
Schistosoma mansoni	nAChR subunit	0.0218	0.1528	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0777	1	1
Toxoplasma gondii	hypothetical protein	0.0132	0.0216	0.043
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0132	0.0216	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0132	0.0216	0.0216
Plasmodium vivax	hypothetical protein, conserved	0.0132	0.0216	0.5
Loa Loa (eye worm)	hypothetical protein	0.0218	0.1528	0.1528
Toxoplasma gondii	fructose-bisphospatase II	0.0331	0.3231	1
Echinococcus granulosus	sodium and chloride dependent glycine	0.0132	0.0216	0.0216
Plasmodium vivax	amine transporter, putative	0.0132	0.0216	0.5
Echinococcus granulosus	sodium and chloride dependent glycine	0.0132	0.0216	0.0216
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0529	0.6228	0.6228
Loa Loa (eye worm)	hypothetical protein	0.0132	0.0216	0.0216
Plasmodium falciparum	amino acid transporter, putative	0.0132	0.0216	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.024 uM	Antiproliferative activity against human DU145 cells after 96 hrs by SRB assay	ChEMBL.	25122533

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	25122533

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: CHEMBL3326074

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 926601