TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.488 | Formula: C21H21N5O4S
H donors: 3 H acceptors: 4 LogP: 2.04 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NNC(=O)c1nn(C)c(=O)c2c1cccc2)CSCC(=O)Nc1ccc(cc1)C
InChi: 1S/C21H21N5O4S/c1-13-7-9-14(10-8-13)22-17(27)11-31-12-18(28)23-24-20(29)19-15-5-3-4-6-16(15)21(30)26(2)25-19/h3-10H,11-12H2,1-2H3,(H,22,27)(H,23,28)(H,24,29)
InChiKey: NFAOEVNLQWOPBC-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
Echinococcus multilocularis	small conductance calcium activated potassium	0.0127	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Loa Loa (eye worm)	GABA receptor subunit	0.0019	0.0901	0.0901
Mycobacterium tuberculosis	Probable aminotransferase	0.0054	0.3811	0.5
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0901	0.0901
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0036	0.2298	0.3339
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0054	0.3811	0.5
Schistosoma mansoni	hypothetical protein	0.006	0.4331	0.4331
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0901	0.0901
Echinococcus multilocularis	gamma aminobutyric acid receptor subunit	0.0017	0.0667	0.0667
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0036	0.2298	0.3339
Loa Loa (eye worm)	hypothetical protein	0.0047	0.3282	0.3282
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0019	0.0901	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Schistosoma mansoni	lipoxygenase	0.0026	0.1503	0.1503
Schistosoma mansoni	neurotransmitter gated ion channel	0.0017	0.0667	0.0667
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0036	0.2298	0.2298
Echinococcus multilocularis	glycine receptor subunit beta	0.0036	0.2298	0.2298
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0036	0.2298	0.2298
Echinococcus granulosus	glycine receptor subunit beta	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Schistosoma mansoni	nAChR subunit	0.0017	0.0667	0.0667
Brugia malayi	follicle stimulating hormone receptor	0.0074	0.5542	0.8051
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0063	0.4591	0.4591
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0901	0.0901
Brugia malayi	Acetylcholine receptor protein, alpha-like chain 1 precursor	0.0017	0.0667	0.0969
Echinococcus multilocularis	geminin	0.006	0.4331	0.4331
Schistosoma mansoni	neurotransmitter gated ion channel	0.0019	0.0901	0.0901
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0127	1	1
Onchocerca volvulus		0.0017	0.0667	0.0969
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.009	0.6884	0.6884
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0074	0.5542	0.5542
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Onchocerca volvulus		0.0017	0.0667	0.0969
Schistosoma mansoni	lipoxygenase	0.0038	0.2464	0.2464
Schistosoma mansoni	nAChR subunit	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Brugia malayi	Cation transporter family protein	0.0036	0.2298	0.3339
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0046	0.3195	0.3195
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0019	0.0901	0.0901
Echinococcus granulosus	nAChR subunit	0.0036	0.2298	0.2298
Schistosoma mansoni	nAChR subunit	0.0036	0.2298	0.2298
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0036	0.2298	0.3339
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0017	0.0667	0.0969
Onchocerca volvulus		0.0019	0.0901	0.1309
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0036	0.2298	0.3339
Schistosoma mansoni	calcium-activated potassium channel	0.01	0.7753	0.7753
Schistosoma mansoni	nAChR subunit	0.0017	0.0667	0.0667
Echinococcus granulosus	gamma aminobutyric acid receptor subunit	0.0017	0.0667	0.0667
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Mycobacterium ulcerans	hypothetical protein	0.0054	0.3811	0.5
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Schistosoma mansoni	acetylcholine receptor-related	0.0017	0.0667	0.0667
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0063	0.4591	0.4591
Loa Loa (eye worm)	ACC-1 protein	0.0036	0.2298	0.2298
Schistosoma mansoni	hypothetical protein	0.006	0.4331	0.4331
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0036	0.2298	0.2298
Echinococcus granulosus	nAChR subunit	0.0019	0.0901	0.0901
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0036	0.2298	0.2298
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0017	0.0667	0.0969
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0036	0.2298	0.2298
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0014	0.0424	0.5
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.009	0.6884	0.6884
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0046	0.3195	0.3195
Echinococcus multilocularis	glycine receptor subunit beta	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0901	0.0901
Onchocerca volvulus	Putative nachr subunit	0.009	0.6884	1
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0036	0.2298	0.3339
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Onchocerca volvulus		0.0036	0.2298	0.3339
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0054	0.3811	1
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0054	0.3811	0.5
Onchocerca volvulus		0.0036	0.2298	0.3339
Schistosoma mansoni	nAChR subunit	0.0036	0.2298	0.2298
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0036	0.2298	0.3339
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0036	0.2298	0.2298
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Echinococcus granulosus	geminin	0.006	0.4331	0.4331
Loa Loa (eye worm)	hypothetical protein	0.009	0.6884	0.6884
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Entamoeba histolytica	hypothetical protein	0.0019	0.0901	0.0615
Loa Loa (eye worm)	acetylcholine receptor protein	0.0017	0.0667	0.0667
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0014	0.0424	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit type	0.0017	0.0667	0.0667
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0045	0.3085	0.3085
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0036	0.2298	0.2298
Brugia malayi	hypothetical protein	0.0017	0.0667	0.0969
Brugia malayi	excitatory GABA receptor EXP-1A	0.0036	0.2298	0.3339
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0019	0.0901	0.0901
Giardia lamblia	DNA repair protein RAD52	0.0123	0.9654	1
Echinococcus granulosus	glycine receptor subunit beta	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0046	0.3194	0.3194
Echinococcus multilocularis	nAChR subunit	0.0036	0.2298	0.2298
Loa Loa (eye worm)	LGC-31 protein	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.009	0.6884	0.6884
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Loa Loa (eye worm)	neuronal acetylcholine receptor protein	0.0017	0.0667	0.0667
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0036	0.2298	0.3339
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Schistosoma mansoni	nAChR subunit	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0063	0.4591	0.4591
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.009	0.6884	0.6884
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0036	0.2298	0.2298
Schistosoma mansoni	neurotransmitter gated ion channel	0.0017	0.0667	0.0667
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.009	0.6884	0.6884
Brugia malayi	hypothetical protein	0.0017	0.0667	0.0969
Schistosoma mansoni	nAChR subunit	0.0036	0.2298	0.2298
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0054	0.3811	0.5
Onchocerca volvulus		0.0063	0.4591	0.6669
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.009	0.6884	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.0013	0.0328	0.5
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0017	0.0667	0.0667
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0036	0.2298	0.3339
Schistosoma mansoni	acetylcholine receptor subunit beta	0.0017	0.0667	0.0667
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0038	0.2464	0.2464
Onchocerca volvulus		0.0019	0.0901	0.1309
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0036	0.2298	0.3339
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0036	0.2298	0.3339
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0036	0.2298	0.2298
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0017	0.0667	0.0969
Onchocerca volvulus		0.0017	0.0667	0.0969
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Entamoeba histolytica	Rad52/22 family double-strand break repair protein, putative	0.0035	0.2224	0.2034
Entamoeba histolytica	hypothetical protein	0.0035	0.2224	0.2034
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.009	0.6884	0.6884
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0019	0.0901	0.1309
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0017	0.0667	0.0667
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0036	0.2298	0.3339
Brugia malayi	hypothetical protein	0.0017	0.0667	0.0969
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0019	0.0901	0.1309
Schistosoma mansoni	hypothetical protein	0.0127	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Brugia malayi	hypothetical protein	0.0017	0.0667	0.0969
Onchocerca volvulus		0.0063	0.4591	0.6669
Brugia malayi	Neuronal acetylcholine receptor protein, alpha-2 chain precursor	0.0017	0.0667	0.0969
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Schistosoma mansoni	nAChR subunit	0.0036	0.2298	0.2298
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0036	0.2298	0.2298
Brugia malayi	hypothetical protein	0.0017	0.0667	0.0969
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0036	0.2298	0.2298
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0123	0.9654	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0036	0.2298	0.3339
Schistosoma mansoni	calcium-activated potassium channel	0.0127	1	1
Loa Loa (eye worm)	acetyltransferase	0.0046	0.3195	0.3195
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0017	0.0667	0.0969
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0036	0.2298	0.3339
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0901	0.0901
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0036	0.2298	0.3339
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0019	0.0901	0.1309
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0017	0.0667	0.0667
Echinococcus multilocularis	nAChR subunit	0.0019	0.0901	0.0901
Onchocerca volvulus		0.0036	0.2298	0.3339
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0036	0.2298	0.2298
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0036	0.2298	0.2298
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0014	0.0424	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0021	0.1082	0.1082
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0901	0.0901
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0036	0.2298	0.2298
Schistosoma mansoni	nAChR subunit	0.0036	0.2298	0.2298
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0036	0.2298	0.3339
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0901	0.0901
Loa Loa (eye worm)	hypothetical protein	0.0063	0.4591	0.4591
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0667	0.0667
Loa Loa (eye worm)	hypothetical protein	0.0053	0.374	0.374
Loa Loa (eye worm)	ACC-1 protein	0.0036	0.2298	0.2298
Brugia malayi	Cation transporter family protein	0.0036	0.2298	0.3339
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0036	0.2298	0.2298
Brugia malayi	acetyltransferase, GNAT family protein	0.0046	0.3195	0.4641
Onchocerca volvulus		0.0063	0.4591	0.6669
Brugia malayi	Cation transporter family protein	0.0063	0.4591	0.6669
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0014	0.0424	0.5
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0038	0.2464	0.2464
Loa Loa (eye worm)	hypothetical protein	0.0036	0.2298	0.2298
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0901	0.0901
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.009	0.6884	0.6884

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	26.8545 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

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: CHEMBL1904387

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1536905