TDR Targets

Basic information

Technical information

TDR Targets ID: 1272452
Name: 2-(1,3-dioxoisoindol-2-yl)ethyl 2,3-dimethoxy benzoate
MW: 355.341 | Formula: C19H17NO6
H donors: 0 H acceptors: 3 LogP: 2.39 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(OC)cccc1C(=O)OCCN1C(=O)c2c(C1=O)cccc2
InChi: 1S/C19H17NO6/c1-24-15-9-5-8-14(16(15)25-2)19(23)26-11-10-20-17(21)12-6-3-4-7-13(12)18(20)22/h3-9H,10-11H2,1-2H3
InChiKey: GRIZDQZGAQSLSD-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-dioxoisoindolin-2-yl)ethyl 2,3-dimethoxybenzoate
2,3-dimethoxybenzoic acid 2-(1,3-dioxo-2-isoindolinyl)ethyl ester
2,3-dimethoxybenzoic acid 2-(1,3-diketoisoindolin-2-yl)ethyl ester
MLS000058039
SMR000063106
ZINC02650053

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

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
Echinococcus granulosus	cysteinyl tRNA synthetase	0.0039	0.0101	0.1713
Echinococcus multilocularis	geminin	0.0168	0.0578	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.0239	0.4107
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.0083	0.7694
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0101	0.1254
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0054	0.0669
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.0239	0.2962
Schistosoma mansoni	lamin	0.0027	0.0054	0.0728
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.0039	0.0101	0.1564
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.0039	0.0101	0.1564
Schistosoma mansoni	ap endonuclease	0.0019	0.0024	0.0197
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.0039	0.0101	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0013	0.0178
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0008	0.0098
Brugia malayi	TAR-binding protein	0.0076	0.0239	0.2962
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0013	0.0178
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0024	0.0024
Plasmodium vivax	basic transcription factor 3b, putative	0.0035	0.0083	0.7982
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0013	0.1272
Echinococcus granulosus	transcription factor btf3	0.0035	0.0083	0.1403
Brugia malayi	follicle stimulating hormone receptor	0.0229	0.0807	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0229	0.0807	1
Trypanosoma cruzi	transcription factor btf3, putative	0.0035	0.0083	0.8239
Echinococcus granulosus	geminin	0.0168	0.0578	1
Wolbachia endosymbiont of Brugia malayi	cysteinyl-tRNA synthetase	0.0039	0.0101	1
Trypanosoma brucei	cysteinyl-tRNA synthetase, putative	0.0039	0.0101	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0054	0.0669
Echinococcus multilocularis	musashi	0.0027	0.0054	0.0892
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0024	0.2365
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0052	0.0646
Leishmania major	basic transcription factor 3a, putative	0.0035	0.0083	0.8239
Mycobacterium tuberculosis	Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC	0.2702	1	1
Toxoplasma gondii	exonuclease III APE	0.0019	0.0024	0.1253
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0013	0.1272
Schistosoma mansoni	lamin	0.0027	0.0054	0.0728
Echinococcus granulosus	lamin	0.0027	0.0054	0.0892
Echinococcus granulosus	leucyl tRNA synthetase	0.0039	0.0101	0.1713
Plasmodium vivax	cysteine--tRNA ligase, putative	0.0039	0.0101	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0013	0.0178
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0138	0.1712
Giardia lamblia	Cysteinyl-tRNA synthetase	0.0039	0.0101	1
Trypanosoma cruzi	transcription factor btf3, putative	0.0035	0.0083	0.8239
Treponema pallidum	cysteinyl-tRNA synthetase	0.0039	0.0101	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.008	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0034	0.008	0.0993
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.2702	1	1
Echinococcus granulosus	intermediate filament protein	0.0027	0.0054	0.0892
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0013	0.0176
Brugia malayi	cysteinyl tRNA synthetase protein 1	0.0039	0.0101	0.1254
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0024	0.037
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.0039	0.0101	0.0101
Schistosoma mansoni	hypothetical protein	0.0168	0.0578	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0138	0.1712
Schistosoma mansoni	retinoic acid receptor RXR	0.0105	0.0345	0.5882
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0013	0.0178
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0239	0.4002
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0013	0.0178
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0101	0.0331	0.5698
Echinococcus multilocularis	cysteinyl tRNA synthetase	0.0039	0.0101	0.1713
Loa Loa (eye worm)	ICD-1 protein	0.0035	0.0083	0.1033
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0013	0.1272
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0138	0.1712
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0024	0.0297
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0013	0.016
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0054	0.0669
Trypanosoma brucei	transcription factor BTF3, putative	0.0035	0.0083	0.8239
Loa Loa (eye worm)	RNA binding protein	0.0076	0.0239	0.2962
Schistosoma mansoni	hypothetical protein	0.0168	0.0578	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0013	0.0176
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0024	0.2365
Echinococcus multilocularis	lamin dm0	0.0027	0.0054	0.0892
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0105	0.0345	0.5954
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0054	0.0669
Schistosoma mansoni	transcription factor btf3	0.0035	0.0083	0.1249
Chlamydia trachomatis	cysteine--tRNA ligase	0.0039	0.0101	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0239	0.4002
Toxoplasma gondii	cysteine-tRNA synthetase (CysRS)	0.0039	0.0101	1
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0013	0.0002
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0013	0.016
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0013	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0001	0.001
Entamoeba histolytica	cysteinyl-tRNA synthetase, putative	0.0039	0.0101	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0013	0.0158
Echinococcus granulosus	lamin dm0	0.0027	0.0054	0.0892
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.0239	0.4107
Brugia malayi	beta-NAC-like protein	0.0035	0.0083	0.1033
Entamoeba histolytica	hypothetical protein	0.0035	0.0083	0.7694
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0013	0.0176
Plasmodium falciparum	basic transcription factor 3b, putative	0.0035	0.0083	0.7982
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0013	0.016
Toxoplasma gondii	NAC domain-containing protein	0.0035	0.0083	0.7982
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.0239	0.2962
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0014	0.0008	0.0098
Leishmania major	cysteinyl-tRNA synthetase, putative	0.0039	0.0101	1
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.0083	0.7694
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0138	0.1712
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.0239	0.2962
Brugia malayi	intermediate filament protein	0.0027	0.0054	0.0669
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0013	0.1272
Schistosoma mansoni	hypothetical protein	0.0034	0.008	0.1191
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0024	0.1253
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0024	0.037
Brugia malayi	RNA binding protein	0.0076	0.0239	0.2962
Echinococcus granulosus	GPCR family 2	0.0016	0.0013	0.0176
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0024	0.2365
Schistosoma mansoni	ap endonuclease	0.0019	0.0024	0.0197
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.0039	0.0101	1
Plasmodium falciparum	cysteine--tRNA ligase	0.0039	0.0101	1
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.0083	0.7694
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0239	0.4002
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0003	0.0033
Echinococcus multilocularis	transcription factor btf3	0.0035	0.0083	0.1403
Trichomonas vaginalis	cysteinyl-tRNA synthetase, putative	0.0039	0.0101	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0239	0.4002
Echinococcus multilocularis	lamin	0.0027	0.0054	0.0892
Plasmodium falciparum	cysteine--tRNA ligase	0.0039	0.0101	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0013	0.0176
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0013	0.0158
Onchocerca volvulus		0.0039	0.0101	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0024	0.1253
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0024	0.0011
Entamoeba histolytica	transcription factor BTF3, putative	0.0035	0.0083	0.7694
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0054	0.0728
Loa Loa (eye worm)	cysteinyl tRNA synthetase 1	0.0039	0.0101	0.1254
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.0239	0.4002
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0024	0.2365
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0013	0.0178
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0013	0.0158
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0024	0.0297
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0013	0.0176
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0013	0.1272

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.9341 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	84.9214 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1385238

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1272452