TDR Targets

Basic information

Technical information

TDR Targets ID: 1273216
Name: 2-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxy phenyl)methyl]ethanamine; oxalic acid
MW: 435.425 | Formula: C21H25NO9
H donors: 3 H acceptors: 4 LogP: 0.44 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(=O)O.COc1cc(OC)c(cc1CNCCc1ccc2c(c1)OCO2)OC
InChi: 1S/C19H23NO5.C2H2O4/c1-21-16-10-18(23-3)17(22-2)9-14(16)11-20-7-6-13-4-5-15-19(8-13)25-12-24-15;3-1(4)2(5)6/h4-5,8-10,20H,6-7,11-12H2,1-3H3;(H,3,4)(H,5,6)
InChiKey: AEZWUSOSXDIWEC-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

2-(1,3-benzodioxol-5-yl)ethyl-(2,4,5-trimethoxybenzyl)amine; oxalic acid
2-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethanamine; ethanedioic acid
(2-Benzo[1,3]dioxol-5-yl-ethyl)-(2,4,5-trimethoxy-benzyl)-amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0032	0.0013	0.0013
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0036	0.0117	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.0199	0.3164
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0033	0.0059	0.5
Onchocerca volvulus		0.0032	0.0013	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0599	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	DEAH box polypeptide 35	0.0435	1	1
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	neuropeptide F receptor	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0599	1
Schistosoma mansoni	voltage-gated potassium channel	0.0039	0.0199	0.3164
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	melatonin receptor type 1A	0.0032	0.0013	0.0013
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0599	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0036	0.0117	0.0117
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	TYRA-2 protein	0.0032	0.0013	0.0013
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0599	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0032	0.0013	0.0013
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0033	0.0059	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0599	1
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0032	0.0013	0.0013
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0032	0.0013	0.0013
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	neuropeptide F receptor	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0599	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0599	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0435	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0599	0.0599
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0599	0.0586
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0036	0.0117	0.1772
Onchocerca volvulus		0.0032	0.0013	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0013	0.0013
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0036	0.0117	0.1772

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1385752

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1273216