TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 371.516 | Formula: C22H33N3O2
H donors: 1 H acceptors: 1 LogP: 2.92 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COCCN1CNC(=O)C21CCN(CC2)[C@H]1CCCC[C@H]1c1ccccc1
InChi: 1S/C22H33N3O2/c1-27-16-15-25-17-23-21(26)22(25)11-13-24(14-12-22)20-10-6-5-9-19(20)18-7-3-2-4-8-18/h2-4,7-8,19-20H,5-6,9-17H2,1H3,(H,23,26)/t19-,20-/m0/s1
InChiKey: ANWNHTPZPKTJPB-PMACEKPBSA-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	solute carrier family 6 (neurotransmitter transporter, glycine), member 9	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Brugia malayi	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium- and chloride-dependent glycine transporter 1, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium-dependent proline transporter, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	Sodium- and chloride-dependent glycine transporter 1, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma japonicum	ko:K05042 solute carrier family 6 (neurotransmitter transporter, glycine),, putative	Get druggable targets OG5_128673	All targets in OG5_128673
Schistosoma mansoni	sodium/chloride dependent transporter	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus multilocularis	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus granulosus	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128673	All targets in OG5_128673
Echinococcus multilocularis	sodium and chloride dependent glycine	Get druggable targets OG5_128673	All targets in OG5_128673
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128673	All targets in OG5_128673

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	serotonin transporter	solute carrier family 6 (neurotransmitter transporter, glycine), member 9	633 aa	616 aa	38.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	nAChR subunit	0.0019	0.0371	0.0004
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0019	0.0371	0.0009
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0019	0.0371	0.0009
Onchocerca volvulus		0.0019	0.0371	0.6489
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0096	0.3906	0.7556
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0019	0.0371	0.0009
Schistosoma mansoni	nAChR subunit	0.0019	0.0371	0.0004
Loa Loa (eye worm)	hypothetical protein	0.012	0.5051	1
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0019	0.0371	0.0009
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0019	0.0371	0.0009
Echinococcus granulosus	nAChR subunit	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Onchocerca volvulus		0.0023	0.0572	1
Loa Loa (eye worm)	LGC-31 protein	0.0019	0.0371	0.0009
Brugia malayi	Cation transporter family protein	0.0019	0.0371	0.0009
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0019	0.0371	0.0009
Onchocerca volvulus		0.0019	0.0367	0.6414
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Schistosoma mansoni	sodium/chloride dependent transporter	0.0096	0.3906	0.3674
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0019	0.0371	0.0009
Onchocerca volvulus		0.0023	0.0572	1
Loa Loa (eye worm)	ACC-1 protein	0.0019	0.0371	0.0009
Plasmodium falciparum	transporter, putative	0.0019	0.0367	0.5
Schistosoma mansoni	nAChR subunit	0.0019	0.0371	0.0004
Loa Loa (eye worm)	DOMON domain-containing protein	0.0023	0.0572	0.0438
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0019	0.0371	0.0009
Plasmodium falciparum	amino acid transporter, putative	0.0019	0.0367	0.5
Toxoplasma gondii	hypothetical protein	0.0019	0.0367	0.5
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0096	0.3906	0.7556
Plasmodium vivax	amine transporter, putative	0.0019	0.0367	0.5
Onchocerca volvulus		0.0019	0.0367	0.6414
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0019	0.0371	0.0009
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0371	0.0009
Brugia malayi	DOMON domain containing protein	0.0023	0.0572	0.0438
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0019	0.0371	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Schistosoma mansoni	sodium/chloride dependent transporter	0.0096	0.3906	0.3674
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0019	0.0371	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0019	0.0367	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0019	0.0371	0.0009
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Schistosoma mansoni	nAChR subunit	0.0019	0.0371	0.0004
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0019	0.0371	0.0009
Echinococcus granulosus	glycine receptor subunit beta	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Onchocerca volvulus		0.0019	0.0371	0.6489
Echinococcus multilocularis	nAChR subunit	0.0019	0.0371	0.0009
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0371	0.0009
Plasmodium vivax	hypothetical protein, conserved	0.0019	0.0367	0.5
Loa Loa (eye worm)	ACC-1 protein	0.0019	0.0371	0.0009
Echinococcus granulosus	sodium and chloride dependent glycine	0.0096	0.3906	0.7556
Brugia malayi	excitatory GABA receptor EXP-1A	0.0019	0.0371	0.0009
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0371	0.0009
Schistosoma mansoni	peptidylglycine monooxygenase	0.012	0.5051	0.4863
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0019	0.0371	0.0009
Onchocerca volvulus		0.0019	0.0367	0.6414
Brugia malayi	DOMON domain containing protein	0.0023	0.0572	0.0438
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0371	0.0009
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0019	0.0371	0.0004
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0019	0.0371	0.0009
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0019	0.0371	0.0009
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0019	0.0371	0.0004
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0019	0.0371	0.0009
Schistosoma mansoni	peptidyl-glycine monooxygenase	0.012	0.5051	0.4863
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0019	0.0371	0.0009
Onchocerca volvulus		0.0019	0.0367	0.6414
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Echinococcus multilocularis	glycine receptor subunit beta	0.0019	0.0371	0.0009
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0019	0.0371	0.0009
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0019	0.0371	0.0009
Mycobacterium leprae	PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g	0.008	0.3186	0.5
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3906	0.7556
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0019	0.0371	0.0009
Onchocerca volvulus		0.0019	0.0371	0.6489
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0019	0.0371	0.0009
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0096	0.3906	0.7556
Mycobacterium tuberculosis	Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g	0.008	0.3186	0.5
Onchocerca volvulus		0.0019	0.0371	0.6489
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0019	0.0371	0.0009
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0019	0.0371	0.0009
Trichomonas vaginalis	DNA-3-methyladenine glycosylase, putative	0.0161	0.6921	0.5
Loa Loa (eye worm)	DOMON domain-containing protein	0.0023	0.0572	0.0438
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0019	0.0371	0.0009
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0019	0.0371	0.0009
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0019	0.0371	0.0009
Brugia malayi	Cation transporter family protein	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Schistosoma mansoni	nAChR subunit	0.0019	0.0371	0.0004
Onchocerca volvulus		0.0019	0.0371	0.6489
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0019	0.0371	0.0009
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0019	0.0367	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0371	0.0009
Treponema pallidum	sodium- and chloride- dependent transporter	0.0019	0.0367	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0019	0.0371	0.0009
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.012	0.5051	1
Mycobacterium ulcerans	DNA-3-methyladenine glycosylase I TagA	0.0161	0.6921	0.5
Loa Loa (eye worm)	hypothetical protein	0.012	0.5051	1
Echinococcus multilocularis	glycine receptor subunit beta	0.0019	0.0371	0.0009
Echinococcus granulosus	sodium and chloride dependent glycine	0.0096	0.3906	0.7556
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0019	0.0371	0.0009
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0019	0.0371	0.0004
Echinococcus granulosus	peptidyl glycine alpha amidating monooxygenase	0.012	0.5051	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0019	0.0371	0.0009
Brugia malayi	Cation transporter family protein	0.0019	0.0371	0.0009
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0019	0.0371	0.0009
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.012	0.5051	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0019	0.0367	0.5
Trichomonas vaginalis	DNA-3-methyladenine glycosylase, putative	0.0161	0.6921	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein	0.0061	0.2323	0.4175
Toxoplasma gondii	hypothetical protein	0.0019	0.0367	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0019	0.0371	0.0009
Loa Loa (eye worm)	DOMON domain-containing protein	0.0023	0.0572	0.0438
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0019	0.0371	0.0009
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0019	0.0371	0.0009
Onchocerca volvulus		0.0019	0.0371	0.6489
Schistosoma mansoni	nAChR subunit	0.0019	0.0371	0.0004
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0019	0.0367	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0096	0.3906	0.7556
Loa Loa (eye worm)	hypothetical protein	0.0096	0.3906	0.7556
Schistosoma mansoni	nAChR subunit	0.0019	0.0371	0.0004
Brugia malayi	DOMON domain containing protein	0.0023	0.0572	0.0438
Echinococcus multilocularis	peptidyl glycine alpha amidating monooxygenase	0.012	0.5051	1
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0019	0.0371	0.0004
Onchocerca volvulus	Putative nachr subunit	0.0019	0.0371	0.6489
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0059	0.224	0.3999
Echinococcus granulosus	glycine receptor subunit beta	0.0019	0.0371	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0371	0.0009

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)		Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA	ChEMBL.	16246557
EC50 (functional)	0	Inhibition of [3H]glycine uptake in cells transfected with human GlyT2 cDNA	ChEMBL.	16246557
EC50 (functional)	= 5.3 uM	Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA	ChEMBL.	16246557
EC50 (functional)	= 5.3 uM	Inhibition of [3H]glycine uptake in cells transfected with human GlyT1 cDNA	ChEMBL.	16246557

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: CHEMBL198295

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 349214