TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.481 | Formula: C24H26FN3O
H donors: 3 H acceptors: 0 LogP: 4.83 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc2c(c1)c(c[nH]2)[C@@H]1CC[C@@H](CC1)NCCOc1cccc2c1cc[nH]2
InChi: 1S/C24H26FN3O/c25-17-6-9-23-20(14-17)21(15-28-23)16-4-7-18(8-5-16)26-12-13-29-24-3-1-2-22-19(24)10-11-27-22/h1-3,6,9-11,14-16,18,26-28H,4-5,7-8,12-13H2/t16-,18+
InChiKey: LSKXJEHUQFPEHI-MAEOIBBWSA-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	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	References
Rattus norvegicus	Serotonin transporter	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Sodium-dependent noradrenaline transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	solute carrier family 6 member 4	Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Treponema pallidum	sodium- and chloride- dependent transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	serotonin transporter b	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	IPR000175,Sodium:neurotransmitter symporter,domain-containing	Get druggable targets OG5_128364	All targets in OG5_128364
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma mansoni	norepinephrine/norepinephrine transporter	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	Sodium-dependent dopamine transporter, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Schistosoma japonicum	ko:K05336 solute carrier family 6 (neurotransmitter transporter), invertebrate, putative	Get druggable targets OG5_128364	All targets in OG5_128364
Onchocerca volvulus		Get druggable targets OG5_128364	All targets in OG5_128364
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128364	All targets in OG5_128364

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative	Serotonin transporter	630 aa	520 aa	36.2 %
Plasmodium knowlesi	transporter, putative	Serotonin transporter	630 aa	514 aa	20.2 %
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	509 aa	28.3 %
Schistosoma japonicum	ko:K05046 solute carrier family 6 (neurotransmitter transporter, GABA), member, putative	Serotonin transporter	630 aa	581 aa	40.1 %
Drosophila melanogaster	CG13796 gene product from transcript CG13796-RD	Serotonin transporter	630 aa	638 aa	25.1 %
Drosophila melanogaster	CG1698 gene product from transcript CG1698-RA	Serotonin transporter	630 aa	585 aa	34.2 %
Echinococcus multilocularis	sodium and chloride dependent glycine	Serotonin transporter	630 aa	617 aa	39.4 %
Schistosoma mansoni	sodium/chloride dependent transporter	Serotonin transporter	630 aa	605 aa	37.7 %
Onchocerca volvulus	High affinity copper uptake protein 1 homolog	Serotonin transporter	630 aa	629 aa	47.1 %
Brugia malayi	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	576 aa	30.9 %
Onchocerca volvulus	Transmembrane protein 120 homolog	Serotonin transporter	630 aa	571 aa	31.2 %
Echinococcus granulosus	sodium and chloride dependent glycine	Serotonin transporter	630 aa	617 aa	39.4 %
Schistosoma mansoni	sodium/chloride dependent transporter	Serotonin transporter	630 aa	552 aa	41.5 %
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	576 aa	31.8 %
Plasmodium vivax	hypothetical protein, conserved	Serotonin transporter	630 aa	528 aa	21.2 %
Onchocerca volvulus		Serotonin transporter	630 aa	611 aa	26.4 %
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Serotonin transporter	630 aa	582 aa	35.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0054	0.022	0.0225
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0054	0.022	0.0225
Schistosoma mansoni	thyroid hormone receptor	0.0054	0.022	0.2116
Loa Loa (eye worm)	hypothetical protein	0.0054	0.022	0.0225
Schistosoma mansoni	biogenic amine (5HT) receptor	0.015	0.1038	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0054	0.022	0.2116
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0054	0.022	0.0225
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0054	0.022	0.0225
Echinococcus granulosus	acetylcholinesterase	0.0118	0.0764	0.736
Loa Loa (eye worm)	hypothetical protein	0.0054	0.022	0.0225
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0054	0.022	0.0225
Echinococcus multilocularis	acetylcholinesterase	0.0118	0.0764	0.736
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0118	0.0764	0.736
Loa Loa (eye worm)	hypothetical protein	0.1142	0.9534	0.9775
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0379	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0379	0.0389
Echinococcus multilocularis	acetylcholinesterase	0.0118	0.0764	0.736
Loa Loa (eye worm)	hypothetical protein	0.0054	0.022	0.0225
Schistosoma mansoni	RAR-like nuclear receptor	0.0054	0.022	0.2116
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0054	0.022	0.2116
Schistosoma mansoni	nuclear hormone receptor	0.0054	0.022	0.2116
Echinococcus multilocularis	serotonin receptor	0.015	0.1038	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0054	0.022	0.0225
Loa Loa (eye worm)	steroid hormone receptor	0.0054	0.022	0.0225
Onchocerca volvulus		0.0073	0.0379	0.0163
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0054	0.022	0.2116
Echinococcus granulosus	acetylcholinesterase	0.0118	0.0764	0.736
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0054	0.022	0.0225
Brugia malayi	Carboxylesterase family protein	0.0118	0.0764	0.0783
Echinococcus granulosus	ecdysone induced protein 78C	0.0054	0.022	0.2116
Loa Loa (eye worm)	serotonin transporter b	0.0073	0.0379	0.0389
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0054	0.022	0.2116
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0054	0.022	0.0225
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0054	0.022	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0054	0.022	0.0225
Brugia malayi	Steroid receptor seven-up type 2	0.0054	0.022	0.0225
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0054	0.022	0.0225
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0054	0.022	0.2116
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0054	0.022	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0764	0.0783
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0054	0.022	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0054	0.022	0.0225
Echinococcus multilocularis	carboxylesterase 5A	0.0118	0.0764	0.736
Echinococcus multilocularis	ecdysone induced protein 78C	0.0054	0.022	0.2116
Brugia malayi	nuclear hormone receptor	0.0054	0.022	0.0225
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0054	0.022	0.2116
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0054	0.022	0.2116
Echinococcus granulosus	FTZ F1 alpha	0.0054	0.022	0.2116
Brugia malayi	Nuclear hormone receptor-like 1	0.0054	0.022	0.0225
Echinococcus multilocularis	serotonin receptor	0.015	0.1038	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0054	0.022	0.2116
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0054	0.022	0.0225
Brugia malayi	nuclear hormone receptor	0.1168	0.9754	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0054	0.022	0.2116
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0073	0.0379	0.0389
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0054	0.022	0.2116
Schistosoma mansoni	retinoic acid receptor RXR	0.0054	0.022	0.2116
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0054	0.022	0.0225
Echinococcus multilocularis	FTZ F1 alpha	0.0054	0.022	0.2116
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0054	0.022	0.0225
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0073	0.0379	0.3653
Loa Loa (eye worm)	carboxylesterase	0.0118	0.0764	0.0783
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0054	0.022	0.0225
Schistosoma mansoni	sodium/chloride dependent transporter	0.0073	0.0379	0.3653
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0054	0.022	0.2116
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0054	0.022	0.2116
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0054	0.022	0.2116
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0054	0.022	0.2116
Echinococcus multilocularis	serotonin transporter	0.0073	0.0379	0.3653
Loa Loa (eye worm)	hypothetical protein	0.015	0.1038	0.1064
Loa Loa (eye worm)	hypothetical protein	0.0054	0.022	0.0225
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0054	0.022	0.0225
Brugia malayi	Carboxylesterase family protein	0.0118	0.0764	0.0783
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.1168	0.9754	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0054	0.022	0.0225
Echinococcus granulosus	serotonin transporter	0.0073	0.0379	0.3653
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0054	0.022	0.2116
Echinococcus granulosus	biogenic amine 5HT receptor	0.015	0.1038	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0054	0.022	0.0225
Treponema pallidum	sodium- and chloride- dependent transporter	0.0073	0.0379	0.5
Schistosoma mansoni	coup transcription factor	0.0054	0.022	0.2116
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0054	0.022	0.0225
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0054	0.022	0.0225
Loa Loa (eye worm)	acetylcholinesterase 1	0.0118	0.0764	0.0783
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0054	0.022	0.2116
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0764	0.0783
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0054	0.022	0.2116
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0054	0.022	0.2116
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0073	0.0379	0.0389
Echinococcus granulosus	carboxylesterase 5A	0.0118	0.0764	0.736
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0054	0.022	0.2116
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0379	0.0389
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0054	0.022	0.2116
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0054	0.022	0.0225
Brugia malayi	ecdysteroid receptor	0.0054	0.022	0.0225
Schistosoma mansoni	thyroid hormone receptor	0.0054	0.022	0.2116
Loa Loa (eye worm)	hypothetical protein	0.015	0.1038	0.1064
Loa Loa (eye worm)	norepinephrine transporter	0.0073	0.0379	0.0389
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0054	0.022	0.2116
Loa Loa (eye worm)	hypothetical protein	0.0054	0.022	0.0225
Brugia malayi	steroid hormone receptor	0.0054	0.022	0.0225
Brugia malayi	nuclear receptor NHR-88	0.0054	0.022	0.0225

Activities

Activity type	Activity value	Assay description	Source	Reference
Emax (functional)	= 7 %	Intrinsic activity towards 5-HT1A receptor using [35S]-GTP-gammaS, binding assay	ChEMBL.	15686885
Emax (functional)	= 7 %	Intrinsic activity towards 5-HT1A receptor using [35S]-GTP-gammaS, binding assay	ChEMBL.	15686885
Ki (binding)	= 12.6 nM	Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes	ChEMBL.	15686885
Ki (binding)	= 12.6 nM	Binding affinity determined against Serotonin transporter determined bydisplacement of [3H]-paroxetine from rat cortical membranes	ChEMBL.	15686885
Ki (binding)	= 147 nM	Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.	ChEMBL.	15686885
Ki (binding)	= 147 nM	Binding affinity determined against human 5-hydroxytryptamine 1A receptors transfected into CHO cells.	ChEMBL.	15686885

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: CHEMBL178467

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 315849