TDR Targets

Basic information

Technical information

TDR Targets ID: 1281426
Name: oxalic acid; N-[(3,4,5-trimethoxyphenyl)methy l]-1,2,3,4-tetrahydronaphthalen-1-amine
MW: 417.452 | Formula: C22H27NO7
H donors: 3 H acceptors: 4 LogP: 0.95 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)C(=O)O.COc1cc(CNC2CCCc3c2cccc3)cc(c1OC)OC
InChi: 1S/C20H25NO3.C2H2O4/c1-22-18-11-14(12-19(23-2)20(18)24-3)13-21-17-10-6-8-15-7-4-5-9-16(15)17;3-1(4)2(5)6/h4-5,7,9,11-12,17,21H,6,8,10,13H2,1-3H3;(H,3,4)(H,5,6)
InChiKey: RNVSPIUJFNZLOU-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

oxalic acid; N-[(3,4,5-trimethoxyphenyl)methyl]tetralin-1-amine
oxalic acid; N-[(3,4,5-trimethoxyphenyl)methyl]-1-tetralinamine
oxalic acid; tetralin-1-yl-(3,4,5-trimethoxybenzyl)amine
ethanedioic acid; N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
(1,2,3,4-Tetrahydro-naphthalen-1-yl)-(3,4,5-trimethoxy-benzyl)-amine
MLS000560389
SMR000176509

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific demethylase 4A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus granulosus	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus granulosus	Transcription factor JmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Loa Loa (eye worm)	jmjC domain-containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Brugia malayi	jmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma mansoni	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus multilocularis	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	JmjC domain-containing histone demethylation protein 3C, putative	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	Probable JmjC domain-containing histone demethylation protein 3B, putative	Get druggable targets OG5_127917	All targets in OG5_127917

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
Loa Loa (eye worm)	hypothetical protein	0.005	0.2605	0.3537
Onchocerca volvulus		0.005	0.2605	1
Schistosoma mansoni	lamin	0.005	0.2605	0.3302
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0092	0.7365	0.7365
Brugia malayi	Bromodomain containing protein	0.0035	0.0966	0.0966
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0037	0.0051
Brugia malayi	Latrophilin receptor protein 2	0.0029	0.0276	0.0276
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0069	0.4766	0.5
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0045	0.2089	0.1864
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0115	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0061	0.3918	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0069	0.4766	0.5
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0069	0.4766	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0966	0.1311
Schistosoma mansoni	jumonji domain containing protein	0.0092	0.7327	1
Schistosoma mansoni	hypothetical protein	0.0063	0.4084	0.54
Echinococcus multilocularis	jumonji domain containing protein	0.0049	0.2521	0.2309
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0069	0.4766	1
Giardia lamblia	PHD finger protein 15	0.0035	0.0966	0.5
Echinococcus granulosus	chromobox protein 1	0.0061	0.3918	0.3746
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0069	0.4766	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0069	0.4766	0.4617
Schistosoma mansoni	intermediate filament proteins	0.005	0.2605	0.3302
Brugia malayi	jmjC domain containing protein	0.0043	0.1801	0.1801
Echinococcus granulosus	chromobox protein 1	0.0061	0.3918	0.3746
Brugia malayi	Intermediate filament tail domain containing protein	0.005	0.2605	0.2605
Echinococcus granulosus	lysine specific demethylase 5A	0.0043	0.1801	0.1568
Schistosoma mansoni	hypothetical protein	0.0035	0.0966	0.0978
Echinococcus multilocularis	peregrin	0.0035	0.0966	0.0709
Echinococcus granulosus	lamin	0.005	0.2605	0.2395
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0045	0.2089	0.5
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0069	0.4766	0.5
Loa Loa (eye worm)	hypothetical protein	0.0063	0.4084	0.5545
Echinococcus granulosus	PHD finger protein rhinoceros	0.0035	0.0966	0.0709
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0069	0.4766	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0092	0.7365	0.7365
Schistosoma mansoni	chromobox protein	0.0061	0.3918	0.5165
Brugia malayi	Heterochromatin protein 1	0.0061	0.3918	0.3918
Echinococcus granulosus	lamin dm0	0.005	0.2605	0.2395
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0069	0.4766	0.4617
Onchocerca volvulus	Alhambra homolog	0.0035	0.0966	0.3616
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0037	0.117	0.4414
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0092	0.7365	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0069	0.4766	1
Trichomonas vaginalis	chromobox protein, putative	0.0037	0.117	0.0969
Trichomonas vaginalis	chromobox protein, putative	0.0037	0.117	0.0969
Echinococcus granulosus	jumonji domain containing protein	0.0049	0.2521	0.2309
Loa Loa (eye worm)	hypothetical protein	0.006	0.3803	0.5163
Echinococcus granulosus	peptidase Clp S14 family	0.0045	0.2089	0.1864
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0069	0.4766	1
Schistosoma mansoni	peptidase Clp (S14 family)	0.0069	0.4766	0.6368
Echinococcus granulosus	intermediate filament protein	0.005	0.2605	0.2395
Brugia malayi	Probable ClpP-like protease	0.0069	0.4766	0.4766
Brugia malayi	chromobox protein homolog 3	0.0034	0.0876	0.0876
Schistosoma mansoni	chromobox protein	0.0061	0.3918	0.5165
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0276	0.0375
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0069	0.4766	0.5
Loa Loa (eye worm)	hypothetical protein	0.0092	0.7365	1
Echinococcus multilocularis	musashi	0.005	0.2605	0.2395
Onchocerca volvulus		0.005	0.2605	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0043	0.1801	0.2446
Brugia malayi	latrophilin 2 splice variant baaae	0.0063	0.4084	0.4084
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0043	0.1801	0.2163
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0035	0.0966	0.0978
Schistosoma mansoni	lamin	0.005	0.2605	0.3302
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0029	0.0276	0.0375
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0035	0.0966	0.0709
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0876	0.1189
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0045	0.2089	0.5
Brugia malayi	PHD-finger family protein	0.0035	0.0966	0.0966
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0043	0.1801	0.2163
Brugia malayi	intermediate filament protein	0.005	0.2605	0.2605
Loa Loa (eye worm)	heterochromatin protein 1	0.0061	0.3918	0.532
Loa Loa (eye worm)	jmjC domain-containing protein	0.0073	0.5194	0.7052
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0029	0.0276	0.0276
Echinococcus multilocularis	lysine specific demethylase 5A	0.0043	0.1801	0.1568
Echinococcus granulosus	peregrin	0.0035	0.0966	0.0709
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0069	0.4766	0.5
Echinococcus multilocularis	chromobox protein 1	0.0061	0.3918	0.3746
Loa Loa (eye worm)	intermediate filament protein	0.005	0.2605	0.3537
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2502	0.3397
Echinococcus multilocularis	chromobox protein 1	0.0061	0.3918	0.3746
Echinococcus multilocularis	lamin	0.005	0.2605	0.2395
Loa Loa (eye worm)	hypothetical protein	0.0069	0.4766	0.6471
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0034	0.0876	0.3266
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0115	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0061	0.3918	1
Loa Loa (eye worm)	PHD-finger family protein	0.0035	0.0966	0.1311
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.005	0.2605	0.3537
Echinococcus multilocularis	lamin dm0	0.005	0.2605	0.2395

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.6511 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)	10 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)	20.7865 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.5479 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]	ChEMBL.	No reference
Potency (functional)	31.6228 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)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1391086

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1281426