TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 352.635 | Formula: C10H11BrClN3O2S
H donors: 1 H acceptors: 3 LogP: 1.26 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ncc(cc1Br)S(=O)(=O)N1CC2CC1CN2
InChi: 1S/C10H11BrClN3O2S/c11-9-2-8(4-14-10(9)12)18(16,17)15-5-6-1-7(15)3-13-6/h2,4,6-7,13H,1,3,5H2
InChiKey: YADBMMVIAFANRK-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

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Neuronal acetylcholine receptor; alpha4/beta2	Starlite/ChEMBL	References

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	nAChR subunit	0.0023	0.021	0.021
Brugia malayi	excitatory GABA receptor EXP-1A	0.0023	0.021	0.021
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0019	0	0.5
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.007	0.2803	0.2803
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.021	0.021
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.007	0.2803	0.2803
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.021	0.021
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.021	0.021
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.021	0.021
Schistosoma mansoni	nAChR subunit	0.0023	0.021	0.021
Onchocerca volvulus		0.0023	0.021	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0023	0.021	0.021
Echinococcus multilocularis	glycine receptor subunit beta	0.0023	0.021	0.021
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.007	0.2803	0.2803
Toxoplasma gondii	thioredoxin reductase	0.0203	1	1
Plasmodium vivax	glutathione reductase, putative	0.0203	1	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.007	0.2803	1
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0023	0.021	0.021
Plasmodium falciparum	glutathione reductase	0.007	0.2803	0.2803
Leishmania major	trypanothione reductase	0.0203	1	1
Onchocerca volvulus	Putative nachr subunit	0.0023	0.021	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.021	0.021
Echinococcus granulosus	nAChR subunit	0.0023	0.021	0.021
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.007	0.2803	0.2803
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0023	0.021	0.021
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0023	0.021	0.021
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0023	0.021	0.021
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0023	0.021	0.021
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.007	0.2803	0.2803
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.021	0.021
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0023	0.021	0.021
Onchocerca volvulus		0.0023	0.021	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.007	0.2803	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.007	0.2803	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.007	0.2803	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0023	0.021	0.021
Echinococcus granulosus	glycine receptor subunit beta	0.0023	0.021	0.021
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.0052	0.179	0.179
Schistosoma mansoni	nAChR subunit	0.0023	0.021	0.021
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0023	0.021	0.021
Schistosoma mansoni	nAChR subunit	0.0023	0.021	0.021
Trypanosoma cruzi	trypanothione reductase, putative	0.007	0.2803	0.2803
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.021	0.021
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0023	0.021	0.021
Brugia malayi	Thioredoxin reductase	0.0203	1	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0023	0.021	0.021
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.021	0.021
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.007	0.2803	0.2803
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0023	0.021	0.021
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0023	0.021	0.021
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.007	0.2803	0.2803
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0023	0.021	0.021
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0023	0.021	0.021
Treponema pallidum	NADH oxidase	0.007	0.2803	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.021	0.021
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.007	0.2803	0.2803
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Plasmodium falciparum	thioredoxin reductase	0.0203	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0023	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.007	0.2803	0.2803
Brugia malayi	Cation transporter family protein	0.0023	0.021	0.021
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0023	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.007	0.2803	0.2803
Loa Loa (eye worm)	thioredoxin reductase	0.0203	1	1
Plasmodium falciparum	thioredoxin reductase	0.007	0.2803	0.2803
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0023	0.021	0.021
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.007	0.2803	0.2803
Toxoplasma gondii	NADPH-glutathione reductase	0.007	0.2803	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.007	0.2803	0.2803
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.007	0.2803	0.2803
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.021	0.021
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0019	0	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0023	0.021	0.021
Onchocerca volvulus		0.0023	0.021	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.007	0.2803	1
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.0052	0.179	0.179
Loa Loa (eye worm)	glutathione reductase	0.0203	1	1
Loa Loa (eye worm)	LGC-31 protein	0.0023	0.021	0.021
Schistosoma mansoni	nAChR subunit	0.0023	0.021	0.021
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0023	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Loa Loa (eye worm)	ACC-1 protein	0.0023	0.021	0.021
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0019	0	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0023	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.007	0.2803	0.2803
Plasmodium falciparum	glutathione reductase	0.0203	1	1
Onchocerca volvulus		0.0023	0.021	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.007	0.2803	0.2803
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.007	0.2803	0.2803
Brugia malayi	Cation transporter family protein	0.0023	0.021	0.021
Entamoeba histolytica	disulphide oxidoreductase, putative	0.0019	0	0.5
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.007	0.2803	0.2803
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0023	0.021	0.021
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.021	0.021
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.007	0.2803	0.2803
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0019	0	0.5
Entamoeba histolytica	pyridine nucleotide-disulfide oxidoreductase family protein	0.0019	0	0.5
Loa Loa (eye worm)	ACC-1 protein	0.0023	0.021	0.021
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0023	0.021	0.021
Echinococcus granulosus	glycine receptor subunit beta	0.0023	0.021	0.021
Echinococcus granulosus	thioredoxin glutathione reductase	0.0203	1	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0023	0.021	0.021
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.007	0.2803	1
Echinococcus multilocularis	nAChR subunit	0.0023	0.021	0.021
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0023	0.021	0.021
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0023	0.021	0.021
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0023	0.021	0.021
Trichomonas vaginalis	glutathione reductase, putative	0.007	0.2803	1
Schistosoma mansoni	nAChR subunit	0.0023	0.021	0.021
Schistosoma mansoni	nAChR subunit	0.0023	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.007	0.2803	1
Onchocerca volvulus		0.0023	0.021	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.007	0.2803	0.2803
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.007	0.2803	0.2803
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.007	0.2803	0.2803
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0023	0.021	0.021
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0023	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.007	0.2803	0.2803
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0023	0.021	0.021
Trypanosoma brucei	trypanothione reductase	0.0203	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.007	0.2803	0.2803
Trichomonas vaginalis	mercuric reductase, putative	0.007	0.2803	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.007	0.2803	0.2803
Trypanosoma cruzi	trypanothione reductase, putative	0.0203	1	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.007	0.2803	0.2803
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.007	0.2803	0.2803
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0023	0.021	0.021
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0023	0.021	0.021
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0203	1	1
Onchocerca volvulus		0.0023	0.021	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.021	0.021
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0023	0.021	0.021
Brugia malayi	Cation transporter family protein	0.0023	0.021	0.021
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.007	0.2803	0.2803
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.007	0.2803	1
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0023	0.021	0.021
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.007	0.2803	0.2803
Entamoeba histolytica	thioredoxin reductase, putative	0.0019	0	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.007	0.2803	0.2803
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0203	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0023	0.021	0.021
Plasmodium vivax	thioredoxin reductase, putative	0.0203	1	1
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0023	0.021	0.021
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0023	0.021	0.021

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -7.77	Displacement of [3H]cytisine from alpha4beta2 in rat cerebral cortical membrane	ChEMBL.	17585748
Ki (binding)	= 17 nM	Displacement of [3H]cytisine from alpha4beta2 in rat cerebral cortical membrane	ChEMBL.	17585748
Ki (binding)	= 17 nM	Displacement of [3H]cytisine from alpha4beta2 in rat cerebral cortical membrane	ChEMBL.	17585748
Log Ki (binding)	= 7.77	Displacement of [3H]cytisine from alpha4beta2 in rat cerebral cortical membrane	ChEMBL.	17585748

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

No external resources registered for this compound

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 431434