TDR Targets

Basic information

Technical information

TDR Targets ID: 13751
Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]p yrrolidine-2,5-dione
MW: 286.369 | Formula: C17H22N2O2
H donors: 0 H acceptors: 2 LogP: 1.43 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CCC(=O)N1CCCCN1CCc2c(C1)cccc2
InChi: 1S/C17H22N2O2/c20-16-7-8-17(21)19(16)11-4-3-10-18-12-9-14-5-1-2-6-15(14)13-18/h1-2,5-6H,3-4,7-13H2
InChiKey: ROTVPRFVWZZFFK-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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-quinone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Serotonin 1a (5-HT1a) receptor	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
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin 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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	neuropeptides capa receptor	Serotonin 1a (5-HT1a) receptor	422 aa	430 aa	20.0 %
Echinococcus granulosus	alpha 1A adrenergic receptor	Serotonin 1a (5-HT1a) receptor	422 aa	452 aa	21.0 %
Loa Loa (eye worm)	hypothetical protein	Serotonin 1a (5-HT1a) receptor	422 aa	388 aa	26.5 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Serotonin 1a (5-HT1a) receptor	422 aa	477 aa	24.3 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	433 aa	22.4 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	407 aa	23.3 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	390 aa	33.6 %
Echinococcus multilocularis	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	23.6 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Serotonin 1a (5-HT1a) receptor	422 aa	383 aa	30.5 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Serotonin 1a (5-HT1a) receptor	422 aa	444 aa	29.3 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	23.4 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Serotonin 1a (5-HT1a) receptor	422 aa	392 aa	20.7 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	436 aa	23.9 %
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Serotonin 1a (5-HT1a) receptor	422 aa	417 aa	21.1 %
Loa Loa (eye worm)	TYRA-2 protein	Serotonin 1a (5-HT1a) receptor	422 aa	491 aa	27.3 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Serotonin 1a (5-HT1a) receptor	422 aa	339 aa	23.0 %
Schistosoma mansoni	amine GPCR	Serotonin 1a (5-HT1a) receptor	422 aa	440 aa	31.6 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Serotonin 1a (5-HT1a) receptor	422 aa	448 aa	29.7 %
Schistosoma mansoni	peptide (FMRFamide/neurokinin-3)-like receptor	Serotonin 1a (5-HT1a) receptor	422 aa	350 aa	20.6 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Serotonin 1a (5-HT1a) receptor	422 aa	410 aa	27.8 %
Echinococcus granulosus	orexin receptor type 2	Serotonin 1a (5-HT1a) receptor	422 aa	369 aa	22.0 %
Onchocerca volvulus		Serotonin 1a (5-HT1a) receptor	422 aa	426 aa	29.6 %
Echinococcus multilocularis	orexin receptor type 2	Serotonin 1a (5-HT1a) receptor	422 aa	369 aa	22.2 %
Schistosoma japonicum	Octopamine receptor 1, putative	Serotonin 1a (5-HT1a) receptor	422 aa	424 aa	24.3 %
Echinococcus granulosus	g protein coupled receptor	Serotonin 1a (5-HT1a) receptor	422 aa	432 aa	24.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.002	0.01	0.01
Schistosoma mansoni	nAChR subunit	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Echinococcus multilocularis	serotonin receptor	0.0152	0.6047	0.6047
Loa Loa (eye worm)	LGC-31 protein	0.002	0.01	0.01
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.002	0.01	0.01
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.002	0.01	0.0103
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.002	0.01	0.0103
Schistosoma mansoni	transient receptor potential channel	0.0094	0.3429	0.3429
Schistosoma mansoni	calcium-activated potassium channel	0.0227	0.9472	0.9472
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0	0.5
Echinococcus multilocularis	short transient receptor potential channel 6	0.0062	0.1989	0.1989
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Schistosoma mansoni	nAChR subunit	0.002	0.01	0.01
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.1289	0.1326
Schistosoma mansoni	transient receptor potential channel 4	0.0094	0.3429	0.3429
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0	0.5
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.002	0.01	0.01
Leishmania major	ion transport protein-like protein	0.0202	0.8338	1
Echinococcus granulosus	transient receptor potential gamma protein	0.0094	0.3429	0.3429
Loa Loa (eye worm)	hypothetical protein	0.0239	1	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.4046	0.4046
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.002	0.01	0.0103
Schistosoma mansoni	nAChR subunit	0.002	0.01	0.01
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.002	0.01	0.01
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0233	0.9726	0.9726
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.002	0.01	0.01
Brugia malayi	Cation transporter family protein	0.002	0.01	0.0103
Echinococcus granulosus	glycine receptor subunit alpha 1	0.002	0.01	0.01
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.002	0.01	0.0103
Echinococcus granulosus	glycine receptor subunit beta	0.002	0.01	0.01
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.002	0.01	0.01
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.002	0.01	0.0103
Echinococcus multilocularis	glycine receptor subunit beta	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0616	0.0616
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.002	0.01	0.01
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.002	0.01	0.01
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.002	0.01	0.0103
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0191	0.7853	0.7853
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.002	0.01	0.0103
Onchocerca volvulus		0.0047	0.1289	0.1534
Onchocerca volvulus		0.0191	0.7853	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0	0.5
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.002	0.01	0.01
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.002	0.01	0.0103
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.002	0.01	0.01
Echinococcus multilocularis	survival motor neuron protein 1	0.0228	0.9537	0.9537
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Schistosoma mansoni	transient receptor potential channel	0.0062	0.1989	0.1989
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0	0.5
Trypanosoma cruzi	ion transport protein, putative	0.0202	0.8338	1
Echinococcus granulosus	glycine receptor subunit beta	0.002	0.01	0.01
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0035	0.0758	0.0758
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.002	0.01	0.01
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.002	0.01	0.01
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.002	0.01	0.01
Brugia malayi	Transient-receptor-potential like protein	0.0035	0.0758	0.0779
Echinococcus multilocularis	transient receptor potential gamma protein	0.0094	0.3429	0.3429
Trypanosoma cruzi	ion transport protein, putative	0.0202	0.8338	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Echinococcus granulosus	TRP transient receptor potential channel	0.0035	0.0758	0.0758
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Schistosoma mansoni	calcium-activated potassium channel	0.0239	1	1
Loa Loa (eye worm)	ACC-1 protein	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0177	0.7223	0.7223
Echinococcus multilocularis	transient receptor potential ion channel A	0.0091	0.3287	0.3287
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.002	0.01	0.01
Schistosoma mansoni	nAChR subunit	0.002	0.01	0.01
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.002	0.01	0.01
Schistosoma mansoni	nAChR subunit	0.002	0.01	0.01
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Echinococcus granulosus	short transient receptor potential channel 6	0.0062	0.1989	0.1989
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0	0.5
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0191	0.7853	0.7853
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.002	0.01	0.0103
Echinococcus granulosus	transient receptor potential ion channel A	0.0091	0.3287	0.3287
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.002	0.01	0.01
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1847	0.1847
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.002	0.01	0.01
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.012	0.4602	0.4602
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.002	0.01	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0758	0.0758
Echinococcus granulosus	survival motor neuron protein 1	0.0228	0.9537	0.9537
Onchocerca volvulus		0.0191	0.7853	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Echinococcus multilocularis	glycine receptor subunit beta	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.002	0.01	0.01
Echinococcus granulosus	short transient receptor potential channel 6	0.0062	0.1989	0.1989
Echinococcus multilocularis	serotonin receptor	0.0152	0.6047	0.6047
Toxoplasma gondii	exonuclease III APE	0.0018	0	0.5
Echinococcus granulosus	biogenic amine 5HT receptor	0.0152	0.6047	0.6047
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.002	0.01	0.01
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.002	0.01	0.01
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.002	0.01	0.0103
Onchocerca volvulus		0.0191	0.7853	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0	0.5
Echinococcus multilocularis	nAChR subunit	0.002	0.01	0.01
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.002	0.01	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0191	0.7853	0.7853
Loa Loa (eye worm)	hypothetical protein	0.0228	0.9537	0.9537
Echinococcus multilocularis	short transient receptor potential channel 6	0.0062	0.1989	0.1989
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.0152	0.6047	0.6047
Schistosoma mansoni	transient receptor potential channel	0.0062	0.1989	0.1989
Echinococcus granulosus	glycine receptor subunit alpha 1	0.002	0.01	0.01
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Brugia malayi	Cation transporter family protein	0.0191	0.7853	0.8074
Schistosoma mansoni	nAChR subunit	0.002	0.01	0.01
Loa Loa (eye worm)	ACC-1 protein	0.002	0.01	0.01
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.002	0.01	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0191	0.7853	0.7853
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.002	0.01	0.0103
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0	0.5
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0152	0.6047	0.6047
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.002	0.01	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0094	0.3429	0.3429
Brugia malayi	Cation transporter family protein	0.002	0.01	0.0103
Brugia malayi	excitatory GABA receptor EXP-1A	0.002	0.01	0.0103
Loa Loa (eye worm)	hypothetical protein	0.0152	0.6047	0.6047
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.002	0.01	0.01
Loa Loa (eye worm)	hypothetical protein	0.002	0.01	0.01
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.002	0.01	0.01
Schistosoma mansoni	nAChR subunit	0.002	0.01	0.01
Schistosoma mansoni	hypothetical protein	0.0047	0.1289	0.1289
Echinococcus multilocularis	small conductance calcium activated potassium	0.0239	1	1
Echinococcus granulosus	nAChR subunit	0.002	0.01	0.01
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.002	0.01	0.0103
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.002	0.01	0.01
Brugia malayi	hypothetical protein	0.0228	0.9537	0.9806
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.002	0.01	0.01
Echinococcus granulosus	glycine receptor subunit alpha 1	0.002	0.01	0.01
Schistosoma mansoni	survival motor neuron protein	0.0047	0.1289	0.1289
Brugia malayi	follicle stimulating hormone receptor	0.0233	0.9726	1
Schistosoma mansoni	hypothetical protein	0.0239	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2920 nM	Binding affinity towards 5-hydroxytryptamine 1A receptor in the rat brain (hippocampus) using [3H]-8-OH-DPAT	ChEMBL.	8676348
Ki (binding)	= 2920 nM	Binding affinity towards 5-hydroxytryptamine 1A receptor in the rat brain (hippocampus) using [3H]-8-OH-DPAT	ChEMBL.	8676348

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

PubChem: 10827084

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 13751