TDR Targets

Basic information

Technical information

TDR Targets ID: 17057
Name: (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1 ,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3- carboxylic acid
MW: 317.38 | Formula: C18H23NO4
H donors: 3 H acceptors: 4 LogP: 0.74 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@H]1NC[C@H]2[C@@H](C1)C[C@H](CC2)Cc1ccc(cc1)C(=O)O
InChi: 1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/t12-,14+,15-,16+/m1/s1
InChiKey: YVMADKYPKNLVGU-BVUBDWEXSA-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

(3S,4aR,6S,8aR)-6-(4-carboxybenzyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
LY382884
C13730

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glutamate receptor, ionotropic, kainate 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	NMDA receptor	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma mansoni	glutamate receptor kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	Glutamate receptor delta-2 subunit precursor, putative	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	glutamate receptor ionotropic kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	glutamate receptor ionotropic kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma mansoni	glutamate receptor kainate	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	Glutamate receptor, ionotropic kainate 1 precursor, putative	Get druggable targets OG5_127034	All targets in OG5_127034
Schistosoma japonicum	Glutamate receptor, ionotropic kainate 3 precursor, putative	Get druggable targets OG5_127034	All targets in OG5_127034

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0077	0.4622	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4622	1
Brugia malayi	Steroid receptor seven-up type 2	0.0077	0.4622	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.0077	0.4622	0.5
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.006	0.1686	0.1686
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4622	1
Schistosoma mansoni	thyroid hormone receptor	0.0077	0.4622	0.4471
Brugia malayi	steroid hormone receptor	0.0077	0.4622	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0077	0.4622	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0109	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0077	0.4622	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0077	0.4622	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0077	0.4622	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0077	0.4622	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0077	0.4622	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0088	0.6497	0.6497
Schistosoma mansoni	coup transcription factor	0.0077	0.4622	0.4471
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4622	1
Echinococcus granulosus	nmda type glutamate receptor	0.0051	0.025	0.025
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0077	0.4622	0.4622
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4622	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0077	0.4622	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4622	1
Echinococcus multilocularis	nmda type glutamate receptor	0.0051	0.025	0.025
Brugia malayi	nuclear hormone receptor	0.0077	0.4622	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0077	0.4622	0.4622
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0061	0.1829	0.1829
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0077	0.4622	0.4471
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0077	0.4622	0.4622
Echinococcus multilocularis	glutamate receptor 2	0.0072	0.3754	0.3754
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0077	0.4622	0.4622
Schistosoma mansoni	RAR-like nuclear receptor	0.0077	0.4622	0.4471
Schistosoma mansoni	nuclear hormone receptor	0.0077	0.4622	0.4471
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0077	0.4622	0.4622
Echinococcus granulosus	ecdysone induced protein 78C	0.0077	0.4622	0.4622
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0077	0.4622	0.4471
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0077	0.4622	0.4471
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0072	0.3754	0.3754
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0077	0.4622	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0109	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0077	0.4622	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0077	0.4622	1
Schistosoma mansoni	glutamate receptor kainate	0.0098	0.8076	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0077	0.4622	1
Echinococcus granulosus	glutamate receptor 2	0.0072	0.3754	0.3754
Schistosoma mansoni	retinoic acid receptor RXR	0.0077	0.4622	0.4471
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0077	0.4622	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0077	0.4622	0.4622
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0077	0.4622	0.4471
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0077	0.4622	0.4471
Echinococcus multilocularis	ecdysone induced protein 78C	0.0077	0.4622	0.4622
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4622	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0077	0.4622	0.4622
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0077	0.4622	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0077	0.4622	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0077	0.4622	0.4622
Echinococcus multilocularis	glutamate receptor 2	0.0061	0.1829	0.1829
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.006	0.1686	0.1686
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.006	0.1686	0.1686
Brugia malayi	Nuclear hormone receptor-like 1	0.0077	0.4622	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0077	0.4622	0.4622
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0077	0.4622	0.4471
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0077	0.4622	0.4622
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0109	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0077	0.4622	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0109	1	1
Brugia malayi	nuclear receptor NHR-88	0.0077	0.4622	1
Echinococcus multilocularis	FTZ F1 alpha	0.0077	0.4622	0.4622
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0077	0.4622	0.4622
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0077	0.4622	0.4622
Onchocerca volvulus		0.0077	0.4622	0.5
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4622	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0109	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0077	0.4622	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0077	0.4622	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0077	0.4622	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0077	0.4622	1
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0072	0.3754	0.3754
Loa Loa (eye worm)	hypothetical protein	0.0077	0.4622	1
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0061	0.1829	0.1829
Onchocerca volvulus	Bile acid receptor homolog	0.0077	0.4622	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0077	0.4622	1
Loa Loa (eye worm)	steroid hormone receptor	0.0077	0.4622	1
Schistosoma mansoni	glutamate receptor NMDA	0.0072	0.3754	0.308
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0077	0.4622	0.4622
Echinococcus granulosus	FTZ F1 alpha	0.0077	0.4622	0.4622
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0077	0.4622	0.4471
Schistosoma mansoni	thyroid hormone receptor	0.0077	0.4622	0.4471
Brugia malayi	ecdysteroid receptor	0.0077	0.4622	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0077	0.4622	1
Schistosoma mansoni	glutamate receptor kainate	0.0098	0.8076	1
Echinococcus multilocularis	NMDA receptor	0.006	0.1686	0.1686
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0077	0.4622	0.4622

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	uM	Inhibition of 40 uM AMPA induced depolarizations in a rat cortical slice; Not tested.	ChEMBL.	No reference
IC50 (functional)	0 uM	Inhibition of 40 uM AMPA induced depolarizations in a rat cortical slice; Not tested.	ChEMBL.	No reference
IC50 (binding)	> 100 uM	Inhibition of [3H]-AMPA binding to AMPA receptor of rat brain membranes.	ChEMBL.	No reference
IC50 (binding)	> 100 uM	Inhibition of [3H]-CGS-19,755 binding to NMDA receptor of rat brain membranes.	ChEMBL.	No reference
IC50 (binding)	> 100 uM	Inhibition of [3H]-AMPA binding to AMPA receptor of rat brain membranes.	ChEMBL.	No reference
IC50 (binding)	> 100 uM	Inhibition of [3H]-CGS-19,755 binding to NMDA receptor of rat brain membranes.	ChEMBL.	No reference
Ki (binding)	= 10.17 uM	Inhibition of [3H]-KA binding to human iontropic glutamate receptors 5 and 6	ChEMBL.	15974569
Ki (binding)	= 17.13 uM	Inhibition of [3H]-KA binding to iontropic glutamate receptor 5	ChEMBL.	15974569
Ki (binding)	= 17.13 uM	Inhibition of [3H]-KA binding to iontropic glutamate receptor 5	ChEMBL.	15974569
Ki (binding)	> 100 uM	Inhibition of [3H]-AMPA binding to human GluR2 receptors expressed in HEK 293 cells	ChEMBL.	15974569
Ki (binding)	> 100 uM	Inhibition of [3H]-KA binding to human iontropic glutamate receptors 5 and KA-2	ChEMBL.	15974569
Ki (binding)	> 100 uM	Inhibition of [3H]-KA binding to iontropic glutamate receptor 6	ChEMBL.	15974569
Ki (binding)	> 100 uM	Inhibition of [3H]-KA binding to human iontropic glutamate receptors 6 and KA-2	ChEMBL.	15974569
Ki (binding)	> 100 uM	Inhibition of [3H]-AMPA binding to human GluR2 receptors expressed in HEK 293 cells	ChEMBL.	15974569
Ki (binding)	> 100 uM	Inhibition of [3H]-KA binding to iontropic glutamate receptor 6	ChEMBL.	15974569

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: CHEMBL274226
PubChem: 656723

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 17057