TDR Targets

Basic information

Technical information

TDR Targets ID: 353441
Name: methyl 3-nitro-5-[(1,3,4-trioxoisoquinolin-6- yl)carbamoyl]benzoate
MW: 397.295 | Formula: C18H11N3O8
H donors: 2 H acceptors: 7 LogP: 1.12 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChi: 1S/C18H11N3O8/c1-29-18(26)9-4-8(5-11(6-9)21(27)28)15(23)19-10-2-3-12-13(7-10)14(22)17(25)20-16(12)24/h2-7H,1H3,(H,19,23)(H,20,24,25)
InChiKey: DWZRFNSBEJCUGQ-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

methyl 3-nitro-5-[(1,3,4-trioxo-6-isoquinolyl)carbamoyl]benzoate
3-nitro-5-[oxo-[(1,3,4-trioxo-6-isoquinolyl)amino]methyl]benzoic acid methyl ester
3-nitro-5-[(1,3,4-triketo-6-isoquinolyl)carbamoyl]benzoic acid methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	caspase 3, apoptosis-related cysteine peptidase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	caspase-7 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K02187 caspase 3, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma mansoni	caspase-3 (C14 family)	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238
Schistosoma japonicum	ko:K04397 caspase 7, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	Get druggable targets OG5_130238	All targets in OG5_130238

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Cell death protein 3 precursor	caspase 3, apoptosis-related cysteine peptidase	277 aa	253 aa	38.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	cyclin dependent kinase 1	0.0201	0.0654	0.1851
Echinococcus multilocularis	CDC7 cell division cycle 7	0.026	0.0969	0.2743
Echinococcus multilocularis	homeodomain interacting protein kinase 3	0.0745	0.3532	1
Schistosoma mansoni	serine/threonine protein kinase	0.0201	0.0654	0.1502
Trichomonas vaginalis	CMGC family protein kinase	0.0201	0.0654	0.1723
Echinococcus multilocularis	dual specificity protein kinase clk2	0.0206	0.0684	0.1936
Echinococcus granulosus	rho-associated protein kinase 1	0.0644	0.2996	0.8484
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0222	0.0766	0.063
Schistosoma mansoni	caspase-3 (C14 family)	0.012	0.0227	0.0241
Echinococcus granulosus	caspase 3	0.0088	0.0057	0.0162
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0188	0.0588	0.1665
Plasmodium falciparum	protein serine/threonine kinase-1	0.0206	0.0684	0.5392
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0206	0.0684	0.5392
Echinococcus multilocularis		0.019	0.0598	0.1693
Giardia lamblia	Kinase, CMGC GSK	0.0222	0.0766	0.4664
Trypanosoma cruzi	cdc2-related kinase 3	0.0201	0.0654	0.3693
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0222	0.0766	1
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0201	0.0654	0.3693
Echinococcus granulosus	homeodomain interacting protein kinase 3	0.0745	0.3532	1
Echinococcus granulosus	caspase	0.012	0.0227	0.0642
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0703	0.3308	0.3176
Echinococcus multilocularis	cyclin dependent kinase 1	0.0201	0.0654	0.1851
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0703	0.3308	0.9366
Trypanosoma cruzi	cdc2-related kinase 3	0.0201	0.0654	0.3693
Echinococcus granulosus	dual specificity protein kinase clk2	0.0206	0.0684	0.1936
Echinococcus multilocularis	caspase 3	0.0088	0.0057	0.0162
Brugia malayi	Protein kinase domain containing protein	0.0206	0.0684	0.0501
Echinococcus multilocularis	protein kinase shaggy	0.0222	0.0766	0.2168
Echinococcus granulosus	CDC7 cell division cycle 7	0.026	0.0969	0.2743
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0188	0.0588	0.1665
Entamoeba histolytica	protein kinase domain containing protein	0.0745	0.3532	1
Plasmodium vivax	serine/threonine kinase-1, putative	0.0206	0.0684	0.5392
Echinococcus multilocularis	caspase	0.012	0.0227	0.0642
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0703	0.3308	0.9366
Echinococcus multilocularis	cyclin dependent kinase 7	0.0104	0.0145	0.0411
Entamoeba histolytica	protein kinase domain containing protein	0.0222	0.0766	0.0603
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0222	0.0766	1
Schistosoma mansoni	serine/threonine protein kinase	0.0201	0.0654	0.1502
Schistosoma mansoni	serine/threonine protein kinase	0.0206	0.0684	0.1591
Trypanosoma cruzi	cdc2-related kinase 1	0.0201	0.0654	0.3693
Echinococcus multilocularis	cyclin dependent kinase	0.0201	0.0654	0.1851
Leishmania major	protein kinase, putative	0.0206	0.0684	0.5392
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0201	0.0654	0.0516
Trichomonas vaginalis	CMGC family protein kinase	0.0222	0.0766	0.4664
Giardia lamblia	Kinase, CMGC GSK	0.0222	0.0766	0.4664
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0222	0.0766	0.2168
Schistosoma mansoni	serine/threonine protein kinase	0.0188	0.0588	0.1308
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0703	0.3308	0.3209
Echinococcus granulosus	cyclin dependent kinase	0.0201	0.0654	0.1851
Giardia lamblia	Kinase, CDC7	0.026	0.0969	1
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0188	0.0588	0.1665
Loa Loa (eye worm)	hypothetical protein	0.0175	0.052	0.0381
Onchocerca volvulus		0.0644	0.2996	0.8775
Schistosoma mansoni	serine/threonine protein kinase	0.026	0.0969	0.2433
Echinococcus granulosus	enhancer of mRNA decapping protein 4	0.0172	0.0502	0.1422
Leishmania major	protein kinase, putative	0.0206	0.0684	0.5392
Toxoplasma gondii	cell-cycle-associated protein kinase CLK, putative	0.0206	0.0684	0.5392
Echinococcus granulosus	hypothetical protein	0.019	0.0598	0.1693
Brugia malayi	Protein kinase domain containing protein	0.0201	0.0654	0.047
Schistosoma mansoni	serine/threonine protein kinase	0.0188	0.0588	0.1308
Plasmodium falciparum	protein kinase 5	0.0201	0.0654	0.3693
Echinococcus multilocularis		0.014	0.0332	0.094
Loa Loa (eye worm)	hypothetical protein	0.019	0.0598	0.046
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.012	0.0227	0.0642
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0703	0.3308	0.3209
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.012	0.0227	0.0642
Brugia malayi	cAMP-dependent protein kinase catalytic subunit, putative	0.0188	0.0588	0.0403
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0222	0.0766	1
Trichomonas vaginalis	CMGC family protein kinase	0.026	0.0969	1
Brugia malayi	cell division control protein 2 homolog	0.0201	0.0654	0.047
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0201	0.0654	0.1851
Brugia malayi	Protein kinase domain containing protein	0.0703	0.3308	0.3176
Plasmodium vivax	protein kinase Crk2	0.0201	0.0654	0.3693
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0201	0.0654	0.0516
Trichomonas vaginalis	CMGC family protein kinase	0.0206	0.0684	0.2515
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0188	0.0588	0.1665
Echinococcus granulosus	protein kinase shaggy	0.0222	0.0766	0.2168
Brugia malayi	Protein kinase domain containing protein	0.026	0.0969	0.0791
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0206	0.0684	0.5392
Echinococcus multilocularis	enhancer of mRNA decapping protein 4	0.0172	0.0502	0.1422
Trypanosoma brucei	cdc2-related kinase 3	0.0201	0.0654	0.3693
Trichomonas vaginalis	CMGC family protein kinase	0.0222	0.0766	0.4664
Schistosoma mansoni	serine/threonine protein kinase	0.0644	0.2996	0.8419
Loa Loa (eye worm)	hypothetical protein	0.0188	0.0588	0.045
Giardia lamblia	Kinase, CMGC CDK	0.0201	0.0654	0.1723
Echinococcus granulosus	cyclin dependent kinase 7	0.0104	0.0145	0.0411
Schistosoma mansoni	serine/threonine protein kinase	0.0745	0.3532	1
Schistosoma mansoni	caspase-7 (C14 family)	0.012	0.0227	0.0241
Brugia malayi	Homeodomain interacting protein kinase protein 1	0.0745	0.3532	0.3405
Schistosoma mansoni	protein kinase	0.0192	0.0606	0.1362
Onchocerca volvulus		0.0627	0.291	0.8437
Echinococcus granulosus	protein kinase	0.014	0.0332	0.094
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0222	0.0766	0.2168
Brugia malayi	intracellular kinase	0.0222	0.0766	0.0584
Trichomonas vaginalis	CMGC family protein kinase	0.026	0.0969	1
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0201	0.0654	0.3693
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0188	0.0588	0.1665
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0188	0.0588	0.045
Schistosoma mansoni	serine/threonine protein kinase	0.0703	0.3308	0.9339
Loa Loa (eye worm)	CDC7 protein kinase	0.026	0.0969	0.0836
Loa Loa (eye worm)	CMGC/DYRK/HIPK protein kinase	0.0745	0.3532	0.3437
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0201	0.0654	0.0516
Loa Loa (eye worm)	AGC/DMPK/ROCK protein kinase	0.1968	1	1
Giardia lamblia	Kinase, CMGC CDK	0.0201	0.0654	0.1723
Brugia malayi	probable protein kinase	0.0192	0.0606	0.0421
Onchocerca volvulus		0.026	0.0969	0.0799
Schistosoma mansoni	serine/threonine protein kinase	0.0206	0.0684	0.1591
Trypanosoma cruzi	kinetoplastid kinetochore protein 10, putative	0.0206	0.0684	0.5392
Loa Loa (eye worm)	CMGC/CLK protein kinase	0.0206	0.0684	0.0547
Echinococcus granulosus	cyclin dependent kinase 5	0.0201	0.0654	0.1851
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0703	0.3308	1
Entamoeba histolytica	protein kinase domain containing protein	0.0222	0.0766	0.0603
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.0175	0.052	0.1473
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.014	0.0332	0.019
Schistosoma mansoni	serine/threonine protein kinase	0.0188	0.0588	0.1308
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0222	0.0766	0.1833
Giardia lamblia	Kinase, CMGC CLK	0.0206	0.0684	0.2515
Loa Loa (eye worm)	AGC/PKA protein kinase	0.0188	0.0588	0.045
Echinococcus multilocularis	rho associated protein kinase	0.0644	0.2996	0.8484
Entamoeba histolytica	protein kinase, putative	0.0222	0.0766	0.0603
Trypanosoma brucei	cdc2-related kinase 1	0.0201	0.0654	0.3693
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0201	0.0654	0.3693
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0222	0.0766	0.063
Trypanosoma cruzi	kinetoplastid kinetochore protein 19, putative	0.0206	0.0684	0.5392
Echinococcus multilocularis	cyclin dependent kinase 5	0.0201	0.0654	0.1851
Trypanosoma brucei	kinetoplastid kinetochore protein 19	0.0206	0.0684	0.5392
Entamoeba histolytica	cell division protein kinase 2, putative	0.0201	0.0654	0.0223
Trichomonas vaginalis	CMGC family protein kinase	0.0201	0.0654	0.1723
Schistosoma mansoni	protein kinase	0.014	0.0332	0.0552
Echinococcus granulosus	cyclin dependent kinase 1	0.0201	0.0654	0.1851
Plasmodium falciparum	glycogen synthase kinase 3	0.0222	0.0766	1
Trypanosoma brucei	protein kinase, putative	0.0222	0.0766	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.021	0.0702	0.0386
Trichomonas vaginalis	CMGC family protein kinase	0.026	0.0969	1
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0568	0.0429
Trypanosoma brucei	kinetoplastid kinetochore protein 10	0.0206	0.0684	0.5392
Onchocerca volvulus		0.026	0.0969	0.0799
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.0188	0.0588	0.1665
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.0188	0.0588	0.1665
Trypanosoma cruzi	cdc2-related kinase 1	0.0201	0.0654	0.3693
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0222	0.0766	1
Trichomonas vaginalis	CMGC family protein kinase	0.0201	0.0654	0.1723

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.066 uM	Inhibition of caspase3	ChEMBL.	16509578
IC50 (binding)	= 0.066 uM	Inhibition of caspase3	ChEMBL.	16509578

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

PubChem: 11538521

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 353441