TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.483 | Formula: C23H26FN5O3
H donors: 2 H acceptors: 3 LogP: 3.04 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cc(ccc1c1nnc(o1)NCCCCN1CCOCC1)NC(=O)c1ccccc1
InChi: 1S/C23H26FN5O3/c24-20-16-18(26-21(30)17-6-2-1-3-7-17)8-9-19(20)22-27-28-23(32-22)25-10-4-5-11-29-12-14-31-15-13-29/h1-3,6-9,16H,4-5,10-15H2,(H,25,28)(H,26,30)
InChiKey: SAWMYGXCPFQAHP-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
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References
Homo sapiens	cholinergic receptor, nicotinic, alpha 7 (neuronal)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130932	All targets in OG5_130932
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Onchocerca volvulus		Get druggable targets OG5_130932	All targets in OG5_130932
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Neuronal acetylcholine receptor subunit alpha-7 precursor, putative	Get druggable targets OG5_130932	All targets in OG5_130932
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	Get druggable targets OG5_130932	All targets in OG5_130932
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Onchocerca volvulus		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
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
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-beta-like)	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
Loa Loa (eye worm)	hypothetical protein	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130932	All targets in OG5_130932
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	cholinergic receptor, nicotinic, alpha 7 (neuronal)	502 aa	513 aa	33.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.001	0.016
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0015	0.001	0.016
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.001	0.016
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.001	0.016
Brugia malayi	SPARC precursor	0.0272	0.0437	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Onchocerca volvulus		0.0272	0.0437	0.0427
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.001	0.016
Brugia malayi	Cation transporter family protein	0.0101	0.0152	0.0152
Schistosoma mansoni	nAChR subunit	0.0015	0.001	0.016
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0015	0.001	0.001
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0015	0.001	0.016
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.001	0.016
Loa Loa (eye worm)	agrin synaptic family protein	0.0272	0.0437	0.0437
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.001	0.016
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0101	0.0152	0.2353
Echinococcus multilocularis	Solute carrier organic anion transporter family	0.0399	0.0647	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.001	0.001
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.001	0.001
Schistosoma mansoni	organic anion transporter	0.0399	0.0647	1
Onchocerca volvulus		0.0399	0.0647	0.0637
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.001	0.016
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0015	0.001	0.001
Echinococcus granulosus	Solute carrier organic anion transporter family	0.0399	0.0647	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0152	0.0152
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Onchocerca volvulus		0.0101	0.0152	0.0142
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.001	0.016
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.001	0.016
Schistosoma mansoni	nAChR subunit	0.0015	0.001	0.016
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0015	0.001	0.016
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0272	0.0437	0.0437
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0015	0.001	0.001
Onchocerca volvulus		0.0101	0.0152	0.0142
Echinococcus granulosus	nAChR subunit	0.0015	0.001	0.016
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0015	0.001	0.016
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.001	0.001
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0066	0.1022
Loa Loa (eye worm)	hypothetical protein	0.0399	0.0647	0.0647
Echinococcus multilocularis	nAChR subunit	0.0015	0.001	0.016
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.001	0.016
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0015	0.001	0.001
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0015	0.001	0.001
Trypanosoma cruzi	MFS transporter, putative	0.0399	0.0647	0.5
Loa Loa (eye worm)	hypothetical protein	0.0399	0.0647	0.0647
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.001	0.016
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.001	0.001
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0272	0.0437	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0272	0.0437	0.0437
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0015	0.001	0.016
Schistosoma mansoni	organic anion transporter	0.0399	0.0647	1
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.001	0.016
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.001	0.016
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0015	0.001	0.001
Brugia malayi	sodium-independent organic anion transporter family protein	0.0399	0.0647	0.0647
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0015	0.001	0.016
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.001	0.016
Onchocerca volvulus		0.0101	0.0152	0.0142
Schistosoma mansoni	agrin	0.0272	0.0437	0.6756
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0015	0.001	0.016
Schistosoma mansoni	nAChR subunit	0.0015	0.001	0.016
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0015	0.001	0.001
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0013	0.0007	0.0105
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.001	0.001
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0007	0.0105
Schistosoma mansoni	nAChR subunit	0.0015	0.001	0.016
Onchocerca volvulus		0.0399	0.0647	0.0637
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0399	0.0647	0.0647
Brugia malayi	sodium-independent organic anion transporter family protein	0.0399	0.0647	0.0647
Toxoplasma gondii	transporter, major facilitator family protein	0.0399	0.0647	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Loa Loa (eye worm)	LGC-31 protein	0.0015	0.001	0.001
Echinococcus multilocularis	follistatin	0.0272	0.0437	0.6756
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.001	0.016
Loa Loa (eye worm)	sodium-independent organic anion transporter	0.0399	0.0647	0.0647
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0015	0.001	0.016
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0007	0.0007
Schistosoma mansoni	nAChR subunit	0.0015	0.001	0.016
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0015	0.001	0.001
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0015	0.001	0.001
Onchocerca volvulus	Putative organic anion transporter	0.0399	0.0647	0.0637
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0152	0.0152
Echinococcus granulosus	organic anion transporting polypeptide 30B	0.0399	0.0647	1
Brugia malayi	hypothetical protein	0.0399	0.0647	0.0647
Schistosoma mansoni	nAChR subunit	0.0015	0.001	0.016
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0015	0.001	0.001
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0013	0.0007	0.0105
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0015	0.001	0.001
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0059	0.0917
Brugia malayi	hypothetical protein	0.0399	0.0647	0.0647
Loa Loa (eye worm)	hypothetical protein	0.6035	1	1
Loa Loa (eye worm)	hypothetical protein	0.0399	0.0647	0.0647
Echinococcus granulosus	agrin	0.0272	0.0437	0.6756
Loa Loa (eye worm)	hypothetical protein	0.0399	0.0647	0.0647
Echinococcus multilocularis	agrin	0.0272	0.0437	0.6756
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.001	0.016
Loa Loa (eye worm)	hypothetical protein	0.0399	0.0647	0.0647
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0015	0.001	0.016
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0272	0.0437	0.0437
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0066	0.1022
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0059	0.0059
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.001	0.016
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Loa Loa (eye worm)	kazal-type serine protease inhibitor domain-containing protein	0.0272	0.0437	0.0437
Brugia malayi	sodium-independent organic anion transporter family protein	0.0399	0.0647	0.0647
Schistosoma mansoni	follistatin	0.0272	0.0437	0.6756
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Brugia malayi	excitatory GABA receptor EXP-1A	0.0015	0.001	0.001
Brugia malayi	secreted modular calcium-binding protein 1	0.0272	0.0437	0.0437
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Echinococcus multilocularis	expressed protein	0.0272	0.0437	0.6756
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.001	0.001
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0272	0.0437	0.0437
Brugia malayi	Cation transporter family protein	0.0015	0.001	0.001
Schistosoma mansoni	nAChR subunit	0.0015	0.001	0.016
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0015	0.001	0.016
Schistosoma mansoni	voltage-gated potassium channel	0.0013	0.0007	0.0105
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0015	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0015	0.001	0.001
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0101	0.0152	0.2353
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0059	0.0917
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0059	0.0059
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0054	1
Brugia malayi	Cation transporter family protein	0.0015	0.001	0.001
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0015	0.001	0.001
Echinococcus granulosus	voltage gated potassium channel	0.0013	0.0007	0.0105
Echinococcus multilocularis	organic anion transporting polypeptide 30B	0.0399	0.0647	1
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.001	0.016
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.001	0.001
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.001	0.016
Onchocerca volvulus		0.0399	0.0647	0.0637
Loa Loa (eye worm)	hypothetical protein	0.0272	0.0437	0.0437
Onchocerca volvulus		0.0399	0.0647	0.0637
Loa Loa (eye worm)	hypothetical protein	0.0039	0.005	0.005
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0272	0.0437	0.0437
Onchocerca volvulus	Putative organic anion transporter	0.6035	1	1
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0013	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0141	0.0141
Echinococcus multilocularis	voltage gated potassium channel	0.0013	0.0007	0.0105
Onchocerca volvulus		0.0399	0.0647	0.0637
Echinococcus granulosus	follistatin	0.0272	0.0437	0.6756
Onchocerca volvulus	Putative organic anion transporter	0.0399	0.0647	0.0637
Brugia malayi	Kazal-type serine protease inhibitor domain containing protein	0.0272	0.0437	0.0437
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.001	0.001
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0054	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 70 %	Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay relative to control	ChEMBL.	22503453
EC50 (functional)	= 7	Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay	ChEMBL.	22503453
IC50 (binding)	= 4.8	Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay	ChEMBL.	22503453

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: CHEMBL2022740

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 1633574