TDR Targets

Basic information

Technical information

TDR Targets ID: 1544944
Name: (1,3-dioxoisoindol-2-yl)methyl 2-acetamidoace tate
MW: 276.245 | Formula: C13H12N2O5
H donors: 1 H acceptors: 4 LogP: 0.23 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CNC(=O)C)OCN1C(=O)c2c(C1=O)cccc2
InChi: 1S/C13H12N2O5/c1-8(16)14-6-11(17)20-7-15-12(18)9-4-2-3-5-10(9)13(15)19/h2-5H,6-7H2,1H3,(H,14,16)
InChiKey: HJLAJRALGQJFLC-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

(1,3-dioxoisoindolin-2-yl)methyl 2-acetamidoacetate
2-acetamidoacetic acid (1,3-dioxo-2-isoindolinyl)methyl ester
2-acetamidoacetic acid (1,3-diketoisoindolin-2-yl)methyl ester
(1,3-dioxoisoindol-2-yl)methyl 2-acetamidoethanoate
ZINC00551118
STOCK3S-22866
MLS000039323
SMR000041629

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
Loa Loa (eye worm)	jmjC domain-containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	expressed 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
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
Brugia malayi	jmjC 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
Plasmodium yoelii	hypothetical protein	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
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
Schistosoma japonicum	Probable JmjC domain-containing histone demethylation protein 3B, putative	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 granulosus	Transcription factor 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
Schistosoma japonicum	expressed protein	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	0.0011	0.0208	0.0056
Brugia malayi	PHD-finger family protein	0.0012	0.0213	0.0063
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0043	0.1264	0.433
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0147	0.4795	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0213	0.0063
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	1	1
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0011	0.0208	0.2053
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0863	0.852
Echinococcus multilocularis	lysine specific demethylase 5A	0.0043	0.1264	0.3083
Schistosoma mansoni	hypothetical protein	0.0012	0.0213	0.0729
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0825	0.1848
Toxoplasma gondii	PHD-finger domain-containing protein	0.0035	0.1013	1
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0271	1
Brugia malayi	jmjC domain containing protein	0.0011	0.0208	0.0056
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	1	1
Echinococcus granulosus	jumonji domain containing protein	0.0049	0.1479	0.369
Trichomonas vaginalis	DNA helicase recq1, putative	0.0025	0.066	0.04
Echinococcus multilocularis	phd:f box containing protein	0.0011	0.0208	0.0109
Echinococcus multilocularis	bloom syndrome protein	0.0025	0.066	0.1382
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0301	1	1
Trichomonas vaginalis	set domain proteins, putative	0.0244	0.8071	0.8018
Echinococcus granulosus	lysine specific demethylase 5A	0.0043	0.1264	0.3083
Brugia malayi	F/Y-rich N-terminus family protein	0.0013	0.0251	0.0119
Brugia malayi	jmjC domain containing protein	0.0043	0.1264	0.1586
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0035	0.1013	0.2378
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0863	0.2958
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	1	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0169	0.1669
Echinococcus multilocularis	JmjC domain containing protein 4	0.0011	0.0208	0.0109
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0012	0.0213	0.0773
Echinococcus granulosus	peregrin	0.0035	0.1013	0.2378
Brugia malayi	PHD-finger family protein	0.0035	0.1013	0.1223
Loa Loa (eye worm)	jmjC domain-containing protein	0.0011	0.0208	0.0056
Schistosoma mansoni	DNA helicase recq1	0.001	0.0169	0.058
Schistosoma mansoni	phosphatidylserine receptor	0.0011	0.0208	0.0713
Echinococcus granulosus	phd:f box containing protein	0.0011	0.0208	0.0109
Echinococcus granulosus	lysine specific demethylase 6a	0.0011	0.0208	0.0109
Loa Loa (eye worm)	PHD-finger family protein	0.0035	0.1013	0.1223
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0147	0.4795	0.5
Echinococcus granulosus	jumonji domain containing 1A	0.0011	0.0208	0.0109
Giardia lamblia	PHD finger protein 15	0.0035	0.1013	0.0859
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0863	0.1956
Echinococcus multilocularis	jumonji domain containing protein	0.0049	0.1479	0.369
Schistosoma mansoni	blooms syndrome DNA helicase	0.002	0.0484	0.1658
Plasmodium falciparum	phd finger protein, putative	0.0035	0.1013	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0301	1	0.5
Schistosoma mansoni	jumonji domain containing protein	0.0011	0.0208	0.0713
Brugia malayi	jmjC domain containing protein	0.0011	0.0208	0.0056
Echinococcus multilocularis	lysine specific demethylase 6a	0.0011	0.0208	0.0109
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0863	0.1956
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	1	1
Loa Loa (eye worm)	RecQ helicase	0.0025	0.066	0.0711
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	1	1
Brugia malayi	jmjC domain containing protein	0.0115	0.3719	0.5145
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0012	0.0213	0.0773
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0271	1
Schistosoma mansoni	phd/f-box containing protein	0.0011	0.0208	0.0713
Onchocerca volvulus	Alhambra homolog	0.0035	0.1013	0.0208
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0863	0.2958
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0214	0.707	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0017	0.0383	0.3775
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0863	0.2958
Plasmodium falciparum	conserved Plasmodium membrane protein, unknown function	0.0012	0.0213	0.0518
Loa Loa (eye worm)	jmjC domain-containing protein	0.0011	0.0208	0.0056
Plasmodium vivax	SET domain protein, putative	0.0031	0.0863	0.8138
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0011	0.0208	0.0109
Brugia malayi	AF-10 protein	0.0012	0.0213	0.0063
Brugia malayi	Bloom's syndrome protein homolog	0.0025	0.066	0.0711
Toxoplasma gondii	WD domain, G-beta repeat-containing protein	0.0012	0.0213	0.21
Loa Loa (eye worm)	jmjC domain-containing protein	0.0011	0.0208	0.0056
Onchocerca volvulus		0.0244	0.8071	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0043	0.1264	0.433
Echinococcus multilocularis	peregrin	0.0035	0.1013	0.2378
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0017	0.0389	0.225
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0863	0.1956
Trichomonas vaginalis	DNA helicase recq, putative	0.0025	0.066	0.04
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0011	0.0208	0.0109
Schistosoma mansoni	hypothetical protein	0.0035	0.1013	0.3472
Brugia malayi	jmjC domain containing protein	0.0011	0.0208	0.0056
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1013	0.1223
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	1	1
Loa Loa (eye worm)	hypothetical protein	0.0125	0.4031	0.5596
Loa Loa (eye worm)	hypothetical protein	0.006	0.1863	0.2455
Schistosoma mansoni	jumonji domain containing protein	0.0092	0.2919	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	1	1
Echinococcus granulosus	bloom syndrome protein	0.0025	0.066	0.1382
Brugia malayi	Bromodomain containing protein	0.0035	0.1013	0.1223
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0035	0.1013	0.3472
Brugia malayi	jmjC domain containing protein	0.0011	0.0208	0.0056
Giardia lamblia	Fructose-bisphosphate aldolase	0.0301	1	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0863	0.1006
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0147	0.4795	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.1013	1
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0169	0.1669
Schistosoma mansoni	DNA helicase recq5	0.001	0.0169	0.058
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.0271	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0035	0.1013	1
Echinococcus multilocularis	jumonji domain containing 1A	0.0011	0.0208	0.0109
Toxoplasma gondii	PHD-finger domain-containing protein	0.0012	0.0213	0.21
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0115	0.3719	1
Plasmodium falciparum	JmjC domain-containing protein, putative	0.0011	0.0208	0.046
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0863	0.2958
Loa Loa (eye worm)	jmjC domain-containing protein	0.0073	0.228	0.3059
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0208	0.0056
Loa Loa (eye worm)	jmjC domain-containing protein	0.0043	0.1264	0.1586
Plasmodium vivax	hypothetical protein, conserved	0.0012	0.0213	0.006
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0013	0.0251	0.086
Schistosoma mansoni	ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related	0.0011	0.0208	0.0713
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0115	0.3719	1
Toxoplasma gondii	histone lysine demethylase JMJD6a	0.0011	0.0208	0.2053
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0022	0.0558	0.461
Echinococcus granulosus	JmjC domain containing protein 4	0.0011	0.0208	0.0109
Entamoeba histolytica	recQ family helicase, putative	0.0013	0.0271	0.0271
Echinococcus granulosus	PHD finger protein rhinoceros	0.0035	0.1013	0.2378
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	1	1
Brugia malayi	Pre-SET motif family protein	0.0214	0.707	1
Brugia malayi	Pre-SET motif family protein	0.0031	0.0863	0.1006
Schistosoma mansoni	protein phosphatase 2C	0.0011	0.0208	0.0713

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.5733 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)	11.2202 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)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	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: CHEMBL1731094

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1544944