TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.56 | Formula: C20H24N4O2S2
H donors: 3 H acceptors: 3 LogP: 1.8 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CSCCC(c1scc(n1)C(=O)CC(C(=O)N)Cc1c[nH]c2c1cccc2)N
InChi: 1S/C20H24N4O2S2/c1-27-7-6-15(21)20-24-17(11-28-20)18(25)9-12(19(22)26)8-13-10-23-16-5-3-2-4-14(13)16/h2-5,10-12,15,23H,6-9,21H2,1H3,(H2,22,26)
InChiKey: PESMZXXRRVYOAG-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	0.0026	0.002	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0263	0.154
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0166	0.7812	1
Schistosoma mansoni	hypothetical protein	0.015	0.6898	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0166	0.7812	1
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0026	0.002	0.002
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0263	0.154
Loa Loa (eye worm)	hypothetical protein	0.003	0.0263	0.154
Schistosoma mansoni	nAChR subunit	0.0056	0.1705	0.2471
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0124	0.5464	0.5464
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1705	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0056	0.1705	0.1705
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0056	0.1705	0.1705
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0166	0.7812	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0056	0.1705	1
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0056	0.1705	0.1705
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0056	0.1705	1
Schistosoma mansoni	nAChR subunit	0.0056	0.1705	0.2471
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0166	0.7812	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Onchocerca volvulus		0.0026	0.002	0.012
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0056	0.1705	0.1705
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0056	0.1705	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0056	0.1705	0.1705
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Schistosoma mansoni	neurotransmitter gated ion channel	0.003	0.0263	0.0381
Echinococcus multilocularis	nAChR subunit	0.0056	0.1705	0.1705
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Schistosoma mansoni	nAChR subunit	0.0056	0.1705	0.2471
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0026	0.002	0.012
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Brugia malayi	hypothetical protein	0.0026	0.002	0.012
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0026	0.002	0.012
Brugia malayi	Neuronal acetylcholine receptor protein, alpha-2 chain precursor	0.0026	0.002	0.012
Loa Loa (eye worm)	ACC-1 protein	0.0056	0.1705	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0124	0.5464	0.5464
Schistosoma mansoni	nAChR subunit	0.0056	0.1705	0.2471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0026	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Echinococcus granulosus	gamma aminobutyric acid receptor subunit	0.0026	0.002	0.002
Echinococcus multilocularis	glycine receptor subunit beta	0.0056	0.1705	0.1705
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0	0.5
Loa Loa (eye worm)	ACC-1 protein	0.0056	0.1705	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.003	0.0263	0.154
Echinococcus multilocularis	nAChR subunit	0.003	0.0263	0.0263
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Schistosoma mansoni	acetylcholine receptor subunit beta	0.0026	0.002	0.003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Loa Loa (eye worm)	hypothetical protein	0.003	0.0263	0.154
Echinococcus granulosus	nAChR subunit	0.003	0.0263	0.0263
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0166	0.7812	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0056	0.1705	0.1705
Onchocerca volvulus		0.0056	0.1705	1
Onchocerca volvulus		0.003	0.0263	0.154
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0056	0.1705	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0056	0.1705	0.1705
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0056	0.1705	0.1705
Onchocerca volvulus		0.0026	0.002	0.012
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0056	0.1705	0.1705
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1681	0.986
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0	0.5
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0056	0.1705	1
Onchocerca volvulus		0.0056	0.1705	1
Echinococcus multilocularis	hedgehog	0.0206	1	1
Schistosoma mansoni	acetylcholine receptor-related	0.0026	0.002	0.003
Plasmodium vivax	vivapain-2	0.0026	0	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0056	0.1705	0.1705
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.003	0.0263	0.154
Brugia malayi	Cation transporter family protein	0.0056	0.1705	1
Loa Loa (eye worm)	GABA receptor subunit	0.003	0.0263	0.154
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0056	0.1705	0.1705
Echinococcus granulosus	glycine receptor subunit beta	0.0056	0.1705	0.1705
Entamoeba histolytica	hypothetical protein	0.003	0.0263	1
Plasmodium vivax	vivapain-2	0.0026	0	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0056	0.1705	0.2471
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0056	0.1705	1
Schistosoma mansoni	neurotransmitter gated ion channel	0.0026	0.002	0.003
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.003	0.0263	0.154
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0056	0.1705	0.1705
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0056	0.1705	0.2471
Loa Loa (eye worm)	hypothetical protein	0.003	0.0263	0.154
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Onchocerca volvulus		0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Brugia malayi	Hint module family protein	0.0056	0.1681	0.986
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0026	0.002	0.012
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0056	0.1705	0.1705
Brugia malayi	hypothetical protein	0.0026	0.002	0.012
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.003	0.0263	0.0381
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0056	0.1705	0.2471
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0056	0.1705	0.1705
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Onchocerca volvulus		0.0026	0.002	0.012
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0056	0.1705	0.1705
Schistosoma mansoni	nAChR subunit	0.0056	0.1705	0.2471
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0056	0.1705	0.2471
Loa Loa (eye worm)	acetylcholine receptor protein	0.0026	0.002	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Onchocerca volvulus		0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0263	0.154
Brugia malayi	Acetylcholine receptor protein, alpha-like chain 1 precursor	0.0026	0.002	0.012
Loa Loa (eye worm)	neuronal acetylcholine receptor protein	0.0026	0.002	0.012
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Brugia malayi	Hint module family protein	0.0056	0.1681	0.986
Schistosoma mansoni	nAChR subunit	0.0056	0.1705	0.2471
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Schistosoma mansoni	nAChR subunit	0.0056	0.1705	0.2471
Schistosoma mansoni	nAChR subunit	0.0026	0.002	0.003
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0056	0.1705	0.1705
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Brugia malayi	Cation transporter family protein	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1681	0.986
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0166	0.7812	1
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0056	0.1705	0.1705
Echinococcus multilocularis	glycine receptor subunit beta	0.0056	0.1705	0.1705
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Onchocerca volvulus	Putative nachr subunit	0.0056	0.1705	1
Brugia malayi	hypothetical protein	0.0026	0.002	0.012
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1705	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0	0.5
Echinococcus granulosus	nAChR subunit	0.0056	0.1705	0.1705
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0056	0.1705	0.1705
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0056	0.1705	1
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0056	0.1705	1
Echinococcus multilocularis	gamma aminobutyric acid receptor subunit	0.0026	0.002	0.002
Loa Loa (eye worm)	LGC-31 protein	0.0056	0.1705	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1705	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0026	0	0.5
Schistosoma mansoni	nAChR subunit	0.0026	0.002	0.003
Loa Loa (eye worm)	hypothetical protein	0.003	0.0263	0.154
Toxoplasma gondii	aldehyde dehydrogenase	0.0124	0.5464	1
Brugia malayi	excitatory GABA receptor EXP-1A	0.0056	0.1705	1
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.003	0.0263	0.0381
Schistosoma mansoni	aldehyde dehydrogenase	0.0124	0.5464	0.7921
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0263	0.154
Onchocerca volvulus		0.003	0.0263	0.154
Brugia malayi	hypothetical protein	0.0026	0.002	0.012
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Brugia malayi	Cation transporter family protein	0.0056	0.1705	1
Onchocerca volvulus		0.0056	0.1705	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1705	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0026	0.002	0.002
Echinococcus granulosus	glycine receptor subunit beta	0.0056	0.1705	0.1705
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0026	0.002	0.012
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0056	0.1705	0.1705
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0056	0.1705	0.2471
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.003	0.0263	0.154
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit type	0.0026	0.002	0.002
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0026	0.002	0.012
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Schistosoma mansoni	neurotransmitter gated ion channel	0.0026	0.002	0.003
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Onchocerca volvulus		0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1705	1
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0056	0.1705	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0124	0.5464	0.6994
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1705	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0263	0.154
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0056	0.1705	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0056	0.1705	1
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0056	0.1705	0.1705
Loa Loa (eye worm)	hypothetical protein	0.0026	0.002	0.012
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0056	0.1705	0.1705
Brugia malayi	hypothetical protein	0.0026	0.002	0.012
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0056	0.1705	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0026	0	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.0124	0.5464	0.7921
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0056	0.1705	0.2471
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0056	0.1705	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 50 uM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 infected in human erythrocytes after 48 hrs by FACS analysis	ChEMBL.	21958736

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: CHEMBL1916908

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 1580280