TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.312 | Formula: C20H22BrN3O2
H donors: 1 H acceptors: 2 LogP: 3.77 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)Br)O[C@@H]1C2CCN([C@H]1Cc1cccnc1)CC2
InChi: 1S/C20H22BrN3O2/c21-16-3-5-17(6-4-16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19+/m0/s1
InChiKey: SWAPELXGNLSFEZ-RBUKOAKNSA-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
Homo sapiens	cholinergic receptor, nicotinic, alpha 7 (neuronal)	Starlite/ChEMBL	References
Lymnaea stagnalis	Acetylcholine-binding protein	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Neuronal acetylcholine receptor subunit alpha-7 precursor, putative	Get druggable targets OG5_130932	All targets in OG5_130932
Schistosoma japonicum	Neuronal acetylcholine receptor subunit alpha-7 precursor, putative	Get druggable targets OG5_130932	All targets in OG5_130932
Onchocerca volvulus		Get druggable targets OG5_130932	All targets in OG5_130932
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	Get druggable targets OG5_130932	All targets in OG5_130932
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130932	All targets in OG5_130932
Onchocerca volvulus		Get druggable targets OG5_130932	All targets in OG5_130932
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	Get druggable targets OG5_130932	All targets in OG5_130932
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130932	All targets in OG5_130932
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130932	All targets in OG5_130932
Schistosoma japonicum	Neuronal acetylcholine receptor subunit alpha-7 precursor, putative	Get druggable targets OG5_130932	All targets in OG5_130932
Brugia malayi	Cation transporter family protein	Get druggable targets OG5_130932	All targets in OG5_130932
Schistosoma japonicum	IPR006201,Neurotransmitter-gated ion-channel;IPR006029,Neurotransmitter-gated ion-channel transmembrane region,domain-containing	Get druggable targets OG5_130932	All targets in OG5_130932
Onchocerca volvulus		Get druggable targets OG5_130932	All targets in OG5_130932
Schistosoma japonicum	ko:K04809 cholinergic receptor, nicotinic, alpha 7, putative	Get druggable targets OG5_130932	All targets in OG5_130932

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	Acetylcholine-binding protein	229 aa	225 aa	26.7 %
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	Acetylcholine-binding protein	229 aa	267 aa	22.5 %
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	Acetylcholine-binding protein	229 aa	202 aa	25.2 %
Onchocerca volvulus		Acetylcholine-binding protein	229 aa	189 aa	28.0 %
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	cholinergic receptor, nicotinic, alpha 7 (neuronal)	502 aa	513 aa	33.9 %
Onchocerca volvulus	Putative choline\/ethanolamine kinase	Acetylcholine-binding protein	229 aa	207 aa	25.1 %
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	Acetylcholine-binding protein	229 aa	253 aa	26.1 %
Echinococcus multilocularis	glycine receptor subunit alpha 1	Acetylcholine-binding protein	229 aa	207 aa	28.0 %
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	Acetylcholine-binding protein	229 aa	265 aa	22.6 %
Onchocerca volvulus	Putative zinc finger protein	Acetylcholine-binding protein	229 aa	227 aa	24.7 %
Onchocerca volvulus		Acetylcholine-binding protein	229 aa	208 aa	25.0 %
Echinococcus granulosus	glycine receptor subunit alpha 1	Acetylcholine-binding protein	229 aa	191 aa	28.8 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Acetylcholine-binding protein	229 aa	226 aa	26.5 %
Onchocerca volvulus		Acetylcholine-binding protein	229 aa	228 aa	23.2 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Acetylcholine-binding protein	229 aa	229 aa	26.2 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholine-binding protein	229 aa	188 aa	27.1 %
Onchocerca volvulus		Acetylcholine-binding protein	229 aa	223 aa	25.1 %
Echinococcus multilocularis	glycine receptor subunit beta	Acetylcholine-binding protein	229 aa	208 aa	27.9 %
Onchocerca volvulus	Putative cys-loop ligand gated ion channel subunit	Acetylcholine-binding protein	229 aa	192 aa	26.6 %
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	Acetylcholine-binding protein	229 aa	221 aa	27.1 %
Echinococcus multilocularis	glycine receptor subunit alpha 1	Acetylcholine-binding protein	229 aa	191 aa	28.8 %
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	Acetylcholine-binding protein	229 aa	193 aa	23.3 %
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	Acetylcholine-binding protein	229 aa	186 aa	26.9 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Acetylcholine-binding protein	229 aa	231 aa	24.2 %
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	Acetylcholine-binding protein	229 aa	187 aa	27.8 %
Echinococcus granulosus	glycine receptor subunit alpha 1	Acetylcholine-binding protein	229 aa	207 aa	28.0 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type des-2 homolog	Acetylcholine-binding protein	229 aa	225 aa	20.9 %
Echinococcus granulosus	glycine receptor subunit beta	Acetylcholine-binding protein	229 aa	208 aa	27.4 %
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	Acetylcholine-binding protein	229 aa	206 aa	25.2 %
Onchocerca volvulus	Acetylcholine receptor subunit alpha-type homolog	Acetylcholine-binding protein	229 aa	229 aa	26.2 %
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	Acetylcholine-binding protein	229 aa	211 aa	25.6 %
Onchocerca volvulus		Acetylcholine-binding protein	229 aa	192 aa	26.6 %
Drosophila melanogaster	nicotinic Acetylcholine Receptor alpha2	Acetylcholine-binding protein	229 aa	217 aa	24.0 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholine-binding protein	229 aa	207 aa	23.2 %
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	Acetylcholine-binding protein	229 aa	186 aa	27.4 %
Loa Loa (eye worm)	hypothetical protein	Acetylcholine-binding protein	229 aa	251 aa	24.7 %
Onchocerca volvulus		Acetylcholine-binding protein	229 aa	231 aa	24.2 %
Schistosoma mansoni	nAChR subunit	Acetylcholine-binding protein	229 aa	189 aa	28.6 %
Schistosoma japonicum	Glycine receptor subunit alpha-2 precursor, putative	Acetylcholine-binding protein	229 aa	186 aa	25.8 %
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	Acetylcholine-binding protein	229 aa	216 aa	24.1 %
Onchocerca volvulus		Acetylcholine-binding protein	229 aa	217 aa	24.4 %
Onchocerca volvulus		Acetylcholine-binding protein	229 aa	212 aa	20.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0251	0.2282	0.4515
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0156	0.099	0.1507
Schistosoma mansoni	pyruvate dehydrogenase (lipoamide)	0.0251	0.2282	0.2254
Loa Loa (eye worm)	hypothetical protein	0.037	0.3907	0.6114
Trypanosoma cruzi	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0251	0.2282	0.4555
Loa Loa (eye worm)	hypothetical protein	0.0332	0.3386	0.5291
Onchocerca volvulus		0.037	0.3907	1
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate synthase	0.0251	0.2282	0.8232
Trypanosoma brucei	pyruvate dehydrogenase E1 beta subunit, putative	0.0251	0.2282	0.4515
Trypanosoma brucei	chrX additional, unordered contigs	0.0251	0.2282	0.4515
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate synthase, putative	0.0251	0.2282	0.8232
Echinococcus multilocularis	transketolase	0.0451	0.501	0.4992
Mycobacterium ulcerans	alpha-ketoglutarate decarboxylase	0.0086	0.0036	0.0073
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS)	0.0251	0.2282	0.4515
Loa Loa (eye worm)	hypothetical protein	0.0251	0.2282	0.3547
Loa Loa (eye worm)	2-oxoisovalerate dehydrogenase subunit beta	0.0251	0.2282	0.3547
Echinococcus multilocularis	pyruvate dehydrogenase	0.0251	0.2282	0.2254
Echinococcus granulosus	pyruvate dehydrogenase	0.0251	0.2282	0.2254
Echinococcus multilocularis	survival motor neuron protein 1	0.055	0.6367	0.6354
Echinococcus multilocularis	transketolase	0.0451	0.501	0.4992
Trypanosoma cruzi	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0251	0.2282	0.4555
Toxoplasma gondii	1-deoxy-D-xylulose-5-phosphate synthase	0.0251	0.2282	0.4515
Plasmodium falciparum	transketolase	0.0286	0.2764	1
Trypanosoma cruzi	transketolase, putative	0.0451	0.501	1
Trypanosoma cruzi	transketolase, putative	0.0451	0.501	1
Giardia lamblia	Transketolase	0.0286	0.2764	0.5
Plasmodium falciparum	2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative	0.0251	0.2282	0.8232
Schistosoma mansoni	hypothetical protein	0.0112	0.0391	0.0356
Chlamydia trachomatis	1-deoxy-D-xylulose-5-phosphate synthase	0.0251	0.2282	0.4515
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0156	0.099	0.1507
Entamoeba histolytica	transketolase, putative	0.0451	0.501	1
Echinococcus granulosus	transketolase	0.0451	0.501	0.4992
Trypanosoma cruzi	pyruvate dehydrogenase E1 beta subunit, putative	0.0251	0.2282	0.4555
Loa Loa (eye worm)	hypothetical protein	0.055	0.6367	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PD-HE1Beta	0.0251	0.2282	0.4515
Loa Loa (eye worm)	hypothetical protein	0.037	0.3907	0.6114
Brugia malayi	hypothetical protein	0.055	0.6367	1
Trypanosoma cruzi	2-oxoglutarate dehydrogenase subunit, putative	0.0086	0.0036	0.0073
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0272	0.2573	0.5135
Brugia malayi	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor	0.0251	0.2282	0.3547
Trichomonas vaginalis	transketolase, putative	0.0451	0.501	1
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0156	0.099	0.0957
Echinococcus multilocularis	microtubule associated protein 2	0.0816	1	1
Mycobacterium ulcerans	pyruvate dehydrogenase E1 component subunit PdhB	0.0251	0.2282	0.4555
Mycobacterium tuberculosis	Transketolase Tkt (TK)	0.0451	0.501	1
Onchocerca volvulus		0.037	0.3907	1
Entamoeba histolytica	transketolase, putative	0.0451	0.501	1
Loa Loa (eye worm)	hypothetical protein	0.0156	0.099	0.1507
Chlamydia trachomatis	pyruvate dehydrogenase subunit beta	0.0251	0.2282	0.4515
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0112	0.0391	0.056
Wolbachia endosymbiont of Brugia malayi	pyruvate dehydrogenase subunit beta	0.0251	0.2282	0.4515
Plasmodium vivax	2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative	0.0251	0.2282	0.8232
Echinococcus granulosus	transketolase	0.0451	0.501	0.4992
Chlamydia trachomatis	oxoisovalerate dehydrogenase subunits alpha/beta	0.0251	0.2282	0.4515
Plasmodium vivax	transketolase, putative	0.0286	0.2764	1
Toxoplasma gondii	pyruvate dehydrogenase E1 component, beta subunit, putative	0.0251	0.2282	0.4515
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0156	0.099	0.0957
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS)	0.0251	0.2282	0.4555
Trypanosoma brucei	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0251	0.2282	0.4515
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.037	0.3907	0.3885
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0156	0.099	0.0957
Trypanosoma cruzi	pyruvate dehydrogenase E1 beta subunit, putative	0.0251	0.2282	0.4555
Onchocerca volvulus		0.0165	0.1105	0.2031
Brugia malayi	pyruvate dehydrogenase E1 component beta subunit, putative	0.0251	0.2282	0.3547
Mycobacterium tuberculosis	Probable branched-chain keto acid dehydrogenase E1 component, beta subunit BkdB	0.0251	0.2282	0.4555
Leishmania major	transketolase	0.0451	0.501	1
Chlamydia trachomatis	transketolase	0.0451	0.501	1
Wolbachia endosymbiont of Brugia malayi	transketolase	0.0451	0.501	1
Mycobacterium ulcerans	transketolase	0.0451	0.501	1
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0156	0.099	0.0957
Entamoeba histolytica	transketolase, putative	0.0286	0.2764	0.1768
Plasmodium falciparum	pyruvate dehydrogenase E1 component subunit beta	0.0251	0.2282	0.8232
Trypanosoma cruzi	2-oxoglutarate dehydrogenase subunit, putative	0.0086	0.0036	0.0073
Brugia malayi	transketolase	0.0451	0.501	0.7857
Loa Loa (eye worm)	hypothetical protein	0.0451	0.501	0.7857
Mycobacterium leprae	Probable transketolase Tkt (TK)	0.0451	0.501	1
Brugia malayi	pyruvate dehydrogenase E1 component beta subunit, mitochondrial	0.0251	0.2282	0.3547
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0156	0.099	0.0957
Trypanosoma brucei	2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative	0.0251	0.2282	0.4515
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0156	0.099	0.0957
Echinococcus granulosus	survival motor neuron protein 1	0.055	0.6367	0.6354
Schistosoma mansoni	survival motor neuron protein	0.0112	0.0391	0.0356
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.037	0.3907	0.3885
Trypanosoma brucei	transketolase, putative	0.0451	0.501	1
Onchocerca volvulus	Putative nachr subunit	0.0156	0.099	0.1705
Schistosoma mansoni	transketolase	0.0451	0.501	0.4992
Onchocerca volvulus		0.037	0.3907	1
Plasmodium vivax	pyruvate dehydrogenase E1 component subunit beta, putative	0.0251	0.2282	0.8232
Mycobacterium ulcerans	1-deoxy-D-xylulose-5-phosphate synthase	0.0251	0.2282	0.4555
Schistosoma mansoni	microtubule-associated protein tau	0.0816	1	1
Loa Loa (eye worm)	hypothetical protein	0.0251	0.2282	0.3547
Treponema pallidum	transketolase	0.0286	0.2764	1
Brugia malayi	Cation transporter family protein	0.037	0.3907	0.6114
Schistosoma mansoni	transketolase	0.0451	0.501	0.4992
Trypanosoma cruzi	2-oxoglutarate dehydrogenase E1 component, putative	0.0086	0.0036	0.0073
Trypanosoma cruzi	2-oxoglutarate dehydrogenase E1 component, putative	0.0086	0.0036	0.0073
Entamoeba histolytica	transketolase, putative	0.0451	0.501	1
Toxoplasma gondii	transketolase	0.0451	0.501	1
Leishmania major	pyruvate dehydrogenase E1 beta subunit, putative	0.0251	0.2282	0.4515

Activities

Activity type	Activity value	Assay description	Source	Reference
Kd (binding)	= 7.62	Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system by surface plasmon resonance biosensor assay	ChEMBL.	20828128
Ki (binding)	= 7.74	Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculovirus expression system	ChEMBL.	20828128
Ki (binding)	= 8.57	Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cells	ChEMBL.	20828128

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: CHEMBL1258240

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 1261949