TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 467.536 | Formula: C25H30FN5O3
H donors: 2 H acceptors: 3 LogP: 4.24 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cc(ccc1c1nnc(o1)NCCCN1CCCCC1)NC(=O)c1ccccc1F
InChi: 1S/C25H30FN5O3/c1-2-33-22-17-18(28-23(32)19-9-4-5-10-21(19)26)11-12-20(22)24-29-30-25(34-24)27-13-8-16-31-14-6-3-7-15-31/h4-5,9-12,17H,2-3,6-8,13-16H2,1H3,(H,27,30)(H,28,32)
InChiKey: JSCNLNDQBRNVIX-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	Neuronal acetylcholine receptor subunit alpha-7 precursor, putative	Get druggable targets OG5_130932	All targets in OG5_130932
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	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
Schistosoma mansoni	voltage-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
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 japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
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
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_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_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
Schistosoma japonicum	Neuronal acetylcholine receptor subunit alpha-7 precursor, putative	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
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
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
Brugia malayi	Cation transporter family 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	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	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
Onchocerca volvulus		0.0197	0.8362	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Brugia malayi	Sema domain containing protein	0.0082	0.3153	0.3153
Echinococcus multilocularis	nAChR subunit	0.0015	0.0098	0.0098
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0015	0.0098	0.0098
Onchocerca volvulus		0.0101	0.398	0.4698
Echinococcus multilocularis	transcription factor collier	0.0036	0.1052	0.1052
Echinococcus granulosus	semaphorin 5B	0.0082	0.3153	0.3153
Brugia malayi	Sema domain containing protein	0.0082	0.3153	0.3153
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.1437	0.1437
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0098	0.0098
Schistosoma mansoni	hypothetical protein	0.0082	0.3153	0.377
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3153	0.3153
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0098	0.0098
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.0098	0.0098
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0015	0.0098	0.0098
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0101	0.398	0.476
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0098	0.0117
Schistosoma mansoni	plexin	0.0115	0.4623	0.5529
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Brugia malayi	Plexin repeat family protein	0.0197	0.8362	0.8362
Loa Loa (eye worm)	plexin A	0.0233	1	1
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0015	0.0098	0.0098
Echinococcus granulosus	transcription factor collier	0.0036	0.1052	0.1052
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0015	0.0098	0.0098
Echinococcus granulosus	plexin a4	0.0233	1	1
Brugia malayi	Cation transporter family protein	0.0015	0.0098	0.0098
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.0098	0.0098
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0098	0.0098
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.0098	0.0098
Brugia malayi	hypothetical protein	0.0082	0.3153	0.3153
Entamoeba histolytica	tyrosin kinase, putative	0.0046	0.149	1
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0098	0.0098
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3153	0.3153
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.1437	0.1437
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0098	0.0098
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0098	0.0098
Schistosoma mansoni	semaphorin 5-related	0.0082	0.3153	0.377
Schistosoma mansoni	nAChR subunit	0.0015	0.0098	0.0117
Schistosoma mansoni	nAChR subunit	0.0015	0.0098	0.0117
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1052	0.1052
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0015	0.0098	0.0098
Echinococcus multilocularis	plexin a4	0.0233	1	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Loa Loa (eye worm)	sema domain-containing protein	0.0082	0.3153	0.3153
Brugia malayi	DNA-binding protein LAG-1	0.0036	0.1052	0.1052
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.1437	0.1437
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1304	1
Schistosoma mansoni	plexin	0.0197	0.8362	1
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.0098	0.0098
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0015	0.0098	0.0098
Echinococcus multilocularis	hypothetical protein	0.0082	0.3153	0.3153
Loa Loa (eye worm)	hypothetical protein	0.0115	0.4623	0.4623
Echinococcus multilocularis	semaphorin 5B	0.0082	0.3153	0.3153
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0098	0.0098
Brugia malayi	IPT/TIG domain containing protein	0.0036	0.1052	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1052	0.1052
Onchocerca volvulus		0.0101	0.398	0.4698
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0098	0.0117
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3153	0.3153
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0197	0.8362	0.8362
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0101	0.398	0.476
Echinococcus granulosus	exocyst complex component 2	0.0036	0.1052	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Schistosoma mansoni	hypothetical protein	0.0115	0.4623	0.5529
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0015	0.0098	0.0098
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0098	0.0098
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0098	0.0098
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0015	0.0098	0.0117
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0015	0.0098	0.0098
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1623	0.1941
Echinococcus granulosus	semaphorin 1A	0.0082	0.3153	0.3153
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0015	0.0098	0.0098
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.1623	0.1941
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Schistosoma mansoni	nAChR subunit	0.0015	0.0098	0.0117
Schistosoma mansoni	nAChR subunit	0.0015	0.0098	0.0117
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0015	0.0098	0.0098
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.1437	0.1437
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Schistosoma mansoni	hypothetical protein	0.0082	0.3153	0.377
Schistosoma mansoni	nAChR subunit	0.0015	0.0098	0.0117
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0098	0.0098
Schistosoma mansoni	nAChR subunit	0.0015	0.0098	0.0117
Schistosoma mansoni	fibrocystin l	0.0036	0.1052	0.1258
Brugia malayi	Probable exocyst complex component Sec5	0.0036	0.1052	0.1052
Brugia malayi	hypothetical protein	0.0082	0.3153	0.3153
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1052	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3153	0.3153
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0101	0.398	0.398
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0015	0.0098	0.0117
Schistosoma mansoni	hypothetical protein	0.0036	0.1052	0.1258
Echinococcus granulosus	nAChR subunit	0.0015	0.0098	0.0098
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0015	0.0098	0.0098
Onchocerca volvulus		0.0101	0.398	0.4698
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.0098	0.0098
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0015	0.0098	0.0098
Onchocerca volvulus		0.0082	0.3153	0.3697
Brugia malayi	excitatory GABA receptor EXP-1A	0.0015	0.0098	0.0098
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0098	0.0098
Loa Loa (eye worm)	sema domain-containing protein	0.0082	0.3153	0.3153
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.0098	0.0098
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0015	0.0098	0.0098
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0015	0.0098	0.0098
Loa Loa (eye worm)	ACC-1 protein	0.0015	0.0098	0.0098
Loa Loa (eye worm)	LGC-31 protein	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0094	0.3664	0.3664
Echinococcus multilocularis	exocyst complex component 2	0.0036	0.1052	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.1304	1
Brugia malayi	Cation transporter family protein	0.0015	0.0098	0.0098
Entamoeba histolytica	protein kinase domain containing protein	0.0046	0.149	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.398	0.398
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3153	0.3153
Loa Loa (eye worm)	hypothetical protein	0.0036	0.1052	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0039	0.117	0.117
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0015	0.0098	0.0098
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0082	0.3153	0.3153
Echinococcus multilocularis	glycine receptor subunit beta	0.0015	0.0098	0.0098
Schistosoma mansoni	hypothetical protein	0.0036	0.1052	0.1258
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0015	0.0098	0.0098
Echinococcus granulosus	glycine receptor subunit beta	0.0015	0.0098	0.0098
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0015	0.0098	0.0098
Brugia malayi	Cation transporter family protein	0.0101	0.398	0.398
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0015	0.0098	0.0098
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0015	0.0098	0.0098
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0015	0.0098	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0098	0.0098
Schistosoma mansoni	nAChR subunit	0.0015	0.0098	0.0117

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 7	Agonist activity at human alpha7 nAChR expressed in GH4C1 cells by FLIPR assay	ChEMBL.	22503248
IC50 (binding)	= 4.9	Displacement of [3H]Dofetilide from human ERG expressed in CHO-K1 cells by scintillation proximity assay	ChEMBL.	22503248

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: CHEMBL2023927

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 1641241