TDR Targets

Basic information

Technical information

TDR Targets ID: 353239
Name: benzyl N-(1,3,4-trioxoisoquinolin-5-yl)carbam ate
MW: 324.288 | Formula: C17H12N2O5
H donors: 2 H acceptors: 4 LogP: 2.22 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cccc2c1C(=O)C(=O)NC2=O)OCc1ccccc1
InChi: 1S/C17H12N2O5/c20-14-13-11(15(21)19-16(14)22)7-4-8-12(13)18-17(23)24-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,23)(H,19,21,22)
InChiKey: YTPPVXLJEJWIHN-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

benzyl N-(1,3,4-trioxo-5-isoquinolyl)carbamate
N-(1,3,4-trioxo-5-isoquinolyl)carbamic acid benzyl ester
phenylmethyl N-(1,3,4-trioxoisoquinolin-5-yl)carbamate
N-(1,3,4-triketo-5-isoquinolyl)carbamic acid benzyl ester
phenylmethyl N-(1,3,4-trioxo-5-isoquinolyl)carbamate
N-(1,3,4-trioxo-5-isoquinolyl)carbamic acid phenylmethyl 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 japonicum	ko:K04397 caspase 7, apoptosis-related cysteine protease, putative	Get druggable targets OG5_130238	All targets in OG5_130238
Echinococcus multilocularis	caspase	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-7 (C14 family)	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
Echinococcus multilocularis	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
Echinococcus granulosus	caspase 3	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	geminin	0.0183	0.0297	0.0296
Echinococcus granulosus	caspase 3	0.0088	0.0113	0.0112
Echinococcus multilocularis	nmda type glutamate receptor	0.0085	0.0108	0.0107
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0014	0.0013
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0201	0.0331	0.033
Echinococcus multilocularis	glutamate receptor 2	0.0036	0.0014	0.0013
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0014	0.0013
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0014	0.0013
Onchocerca volvulus		0.0885	0.1644	1
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0046	0.0034	0.0168
Echinococcus granulosus	acetylcholinesterase	0.5236	1	1
Echinococcus granulosus	neuroligin	0.0885	0.1644	0.1643
Loa Loa (eye worm)	hypothetical protein	0.0885	0.1644	0.1644
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.5236	1	1
Onchocerca volvulus		0.0885	0.1644	1
Schistosoma mansoni	gliotactin	0.0885	0.1644	0.1643
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0036	0.0014	0.0013
Echinococcus multilocularis	caspase 3	0.0088	0.0113	0.0112
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0066	0.0072	0.0071
Loa Loa (eye worm)	cytochrome P450 family protein	0.0053	0.0047	0.0047
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0327	0.0572	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0158	0.0248	0.0247
Echinococcus granulosus	carboxylesterase 5A	0.5236	1	1
Onchocerca volvulus	Cell death protein 3 homolog	0.0032	0.0006	0.0032
Brugia malayi	acetyltransferase, GNAT family protein	0.0158	0.0248	0.0247
Onchocerca volvulus		0.0885	0.1644	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0885	0.1644	1
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0885	0.1644	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0885	0.1644	1
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0327	0.0572	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.0072	0.006
Loa Loa (eye worm)	acetylcholinesterase 1	0.5236	1	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0153	0.0239	0.0238
Echinococcus granulosus	caspase 2	0.0032	0.0006	0.0005
Loa Loa (eye worm)	carboxylesterase	0.0885	0.1644	0.1644
Schistosoma mansoni	acetylcholinesterase	0.0885	0.1644	0.1643
Onchocerca volvulus		0.0885	0.1644	1
Loa Loa (eye worm)	hypothetical protein	0.5236	1	1
Toxoplasma gondii	hypothetical protein	0.0053	0.0046	0.6074
Echinococcus granulosus	caspase	0.012	0.0175	0.0174
Echinococcus multilocularis	para nitrobenzyl esterase	0.0885	0.1644	0.1643
Chlamydia trachomatis	glutamine binding protein	0.0061	0.0062	0.5
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0066	0.0072	0.1154
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0046	0.0034	0.0033
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0032	0.0006	0.0005
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0885	0.1644	0.1643
Echinococcus multilocularis	neuroligin	0.0885	0.1644	0.1643
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0036	0.0014	0.0013
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0033	0.0472
Echinococcus granulosus	BC026374 protein S09 family	0.0885	0.1644	0.1643
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0014	0.0013
Echinococcus granulosus	acetylcholinesterase	0.5236	1	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.0043	0.0026	0.5
Loa Loa (eye worm)	carboxylesterase	0.0885	0.1644	0.1644
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0885	0.1644	0.1643
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0006	0.0006
Giardia lamblia	Histone acetyltransferase GCN5	0.0043	0.0026	0.5
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0046	0.0033	0.0472
Brugia malayi	hypothetical protein	0.0885	0.1644	0.1643
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0046	0.0033	0.0472
Echinococcus multilocularis	caspase 8	0.0032	0.0006	0.0005
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0046	0.0033	0.0472
Mycobacterium ulcerans	carboxylesterase, LipT	0.0885	0.1644	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0155	0.0242	0.416
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.0072	0.006
Onchocerca volvulus		0.0885	0.1644	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.006	0.006	0.0059
Echinococcus multilocularis	caspase 2	0.0032	0.0006	0.0005
Schistosoma mansoni	caspase-7 (C14 family)	0.0032	0.0006	0.0005
Echinococcus granulosus	caspase 8	0.0032	0.0006	0.0005
Schistosoma mansoni	hypothetical protein	0.0183	0.0297	0.0296
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0155	0.0242	0.416
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0172	0.0275	0.1349
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0046	0.0034	0.0168
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0046	0.0034	0.4212
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0885	0.1644	1
Brugia malayi	Carboxylesterase family protein	0.0885	0.1644	0.1643
Plasmodium falciparum	histone acetyltransferase GCN5	0.0043	0.0026	1
Loa Loa (eye worm)	hypothetical protein	0.0885	0.1644	0.1644
Loa Loa (eye worm)	hypothetical protein	0.0885	0.1644	0.1644
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0155	0.0242	0.416
Loa Loa (eye worm)	hypothetical protein	0.0885	0.1644	0.1644
Echinococcus granulosus	geminin	0.0183	0.0297	0.0296
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.012	0.0175	0.0174
Echinococcus multilocularis	acetylcholinesterase	0.5236	1	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0046	0.0034	0.4212
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0885	0.1644	0.1643
Schistosoma mansoni	glutamate receptor NMDA	0.0036	0.0014	0.0013
Echinococcus granulosus	nmda type glutamate receptor	0.0085	0.0108	0.0107
Echinococcus granulosus	para nitrobenzyl esterase	0.0885	0.1644	0.1643
Brugia malayi	Cell death protein 3 precursor	0.0032	0.0006	0.0005
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0201	0.0331	0.033
Brugia malayi	Carboxylesterase family protein	0.5236	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.0072	0.0071
Brugia malayi	Carboxylesterase family protein	0.0885	0.1644	0.1643
Leishmania major	mitochondrial DNA polymerase beta	0.0327	0.0572	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0885	0.1644	0.1643
Echinococcus multilocularis	acetylcholinesterase	0.5236	1	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0885	0.1644	0.1643
Schistosoma mansoni	caspase-7 (C14 family)	0.012	0.0175	0.0174
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0066	0.0072	0.0071
Loa Loa (eye worm)	intermediate filament protein	0.0029	0.0001	0.0001
Brugia malayi	Carboxylesterase family protein	0.0885	0.1644	0.1643
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0158	0.0248	0.0247
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0032	0.0006	0.0005
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.006	0.006	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0885	0.1644	0.1644
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0046	0.0034	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0066	0.0072	0.006
Schistosoma mansoni	hypothetical protein	0.0183	0.0297	0.0296
Brugia malayi	Cytochrome P450 family protein	0.0053	0.0047	0.0046
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0036	0.0014	0.0013
Echinococcus multilocularis	caspase	0.012	0.0175	0.0174
Schistosoma mansoni	lipoxygenase	0.006	0.006	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0006	0.0006
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0056	0.0052	0.0813
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.0072	0.0071
Schistosoma mansoni	glutamate receptor NMDA	0.0201	0.0331	0.033
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0327	0.0572	1
Schistosoma mansoni	caspase-3 (C14 family)	0.012	0.0175	0.0174
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0036	0.0014	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0885	0.1644	0.1644
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0029	0.0001	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0885	0.1644	0.1644
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein	0.0061	0.0062	0.5
Toxoplasma gondii	aldehyde dehydrogenase	0.0066	0.0072	1
Loa Loa (eye worm)	carboxylesterase	0.5236	1	1
Brugia malayi	Carboxylesterase family protein	0.0885	0.1644	0.1643
Loa Loa (eye worm)	hypothetical protein	0.5236	1	1
Loa Loa (eye worm)	acetyltransferase	0.0158	0.0248	0.0248
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0885	0.1644	0.1643
Treponema pallidum	amino acid ABC transporter, periplasmic binding protein (hisJ)	0.0061	0.0062	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.0085	0.0108	0.0107
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.012	0.0175	0.0174
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0885	0.1644	0.1643
Mycobacterium ulcerans	hypothetical protein	0.0172	0.0275	0.1349
Chlamydia trachomatis	arginine ABC transporter substrate-binding protein ArtJ	0.0061	0.0062	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0001	0.0001
Echinococcus granulosus	glutamate receptor 2	0.0036	0.0014	0.0013
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0885	0.1644	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.0072	0.006
Echinococcus multilocularis	carboxylesterase 5A	0.5236	1	1
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0885	0.1644	0.1643

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.763 uM	Inhibition of caspase3	ChEMBL.	16509578
IC50 (binding)	= 0.763 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: 11623986

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 353239