TDR Targets

Basic information

Technical information

TDR Targets ID: 1719912
Name: [2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-nitrobe nzoyl)amino]benzoate
MW: 438.817 | Formula: C22H15ClN2O6
H donors: 1 H acceptors: 5 LogP: 4.48 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)C(=O)COC(=O)c1ccc(cc1)NC(=O)c1cccc(c1)[N+](=O)[O-]
InChi: 1S/C22H15ClN2O6/c23-17-8-4-14(5-9-17)20(26)13-31-22(28)15-6-10-18(11-7-15)24-21(27)16-2-1-3-19(12-16)25(29)30/h1-12H,13H2,(H,24,27)
InChiKey: VYFUWICMILCYGI-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-(4-chlorophenyl)-2-oxo-ethyl] 4-[(3-nitrobenzoyl)amino]benzoate
4-[[(3-nitrophenyl)-oxomethyl]amino]benzoic acid [2-(4-chlorophenyl)-2-oxoethyl] ester
4-[(3-nitrobenzoyl)amino]benzoic acid [2-(4-chlorophenyl)-2-keto-ethyl] ester
[2-(4-chlorophenyl)-2-oxo-ethyl] 4-[(3-nitrophenyl)carbonylamino]benzoate
Oprea1_411894

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SUMO1/sentrin specific peptidase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	Get druggable targets OG5_127954	All targets in OG5_127954
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	Get druggable targets OG5_127954	All targets in OG5_127954
Plasmodium berghei	sentrin-specific protease 1, putative	Get druggable targets OG5_127954	All targets in OG5_127954
Babesia bovis	ulp1 protease family, C-terminal catalytic domain containing protein	Get druggable targets OG5_127954	All targets in OG5_127954
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	Get druggable targets OG5_127954	All targets in OG5_127954
Neospora caninum	hypothetical protein	Get druggable targets OG5_127954	All targets in OG5_127954
Echinococcus granulosus	sentrin specific protease 1	Get druggable targets OG5_127954	All targets in OG5_127954
Plasmodium yoelii	similar to sentrin/SUMO-specific protease	Get druggable targets OG5_127954	All targets in OG5_127954
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	Get druggable targets OG5_127954	All targets in OG5_127954
Cryptosporidium parvum	ULP1 like chllamydin domain containing protease	Get druggable targets OG5_127954	All targets in OG5_127954
Plasmodium knowlesi	sentrin-specific protease 1, putative	Get druggable targets OG5_127954	All targets in OG5_127954
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	Get druggable targets OG5_127954	All targets in OG5_127954
Cryptosporidium hominis	hypothetical protein	Get druggable targets OG5_127954	All targets in OG5_127954
Plasmodium vivax	sentrin-specific protease 1, putative	Get druggable targets OG5_127954	All targets in OG5_127954
Schistosoma japonicum	ko:K08592 sentrin-specific protease 1, putative	Get druggable targets OG5_127954	All targets in OG5_127954
Echinococcus multilocularis	sentrin specific protease 1	Get druggable targets OG5_127954	All targets in OG5_127954
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127954	All targets in OG5_127954
Theileria parva	hypothetical protein	Get druggable targets OG5_127954	All targets in OG5_127954
Candida albicans	one of three potential ubiquitin-like protein-specific protease genes	Get druggable targets OG5_127954	All targets in OG5_127954
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	Get druggable targets OG5_127954	All targets in OG5_127954
Candida albicans	one of three potential ubiquitin-like protein-specific protease genes	Get druggable targets OG5_127954	All targets in OG5_127954
Plasmodium falciparum	sentrin-specific protease 1	Get druggable targets OG5_127954	All targets in OG5_127954

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)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0024	0.013	0.013
Trichomonas vaginalis	ornithine decarboxylase, putative	0.0239	0.7899	1
Trypanosoma brucei	ornithine decarboxylase	0.0239	0.7899	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0024	0.013	0.0165
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0024	0.013	0.0996
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0298	1	1
Plasmodium vivax	S-adenosylmethionine decarboxylase-ornithine decarboxylase, putative	0.0239	0.7899	1
Brugia malayi	Cathepsin L-like precursor	0.0024	0.013	0.013
Mycobacterium ulcerans	diaminopimelate decarboxylase LysA	0.0239	0.7899	0.5
Schistosoma mansoni	tyrosinase precursor	0.0298	1	1
Echinococcus multilocularis	cysteine protease	0.0024	0.013	0.0996
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0024	0.013	0.0165
Onchocerca volvulus		0.0298	1	1
Onchocerca volvulus		0.0239	0.7899	0.7899
Brugia malayi	Cathepsin L-like precursor	0.0024	0.013	0.013
Plasmodium falciparum	S-adenosylmethionine decarboxylase/ornithine decarboxylase	0.0239	0.7899	1
Brugia malayi	Cathepsin L-like precursor	0.0024	0.013	0.013
Trichomonas vaginalis	diaminopimelate decarboxylase, putative	0.0239	0.7899	1
Loa Loa (eye worm)	hypothetical protein	0.0024	0.013	0.013
Brugia malayi	Cathepsin L-like precursor	0.0024	0.013	0.013
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0056	0.1307	0.1307
Leishmania major	ornithine decarboxylase, putative	0.0239	0.7899	1
Trichomonas vaginalis	ornithine decarboxylase, putative	0.0239	0.7899	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0024	0.013	0.013
Brugia malayi	Papain family cysteine protease containing protein	0.0024	0.013	0.013
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0056	0.1307	0.1307
Onchocerca volvulus		0.0024	0.013	0.013
Loa Loa (eye worm)	tyrosinase 1	0.0298	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0024	0.013	0.013
Trichomonas vaginalis	conserved hypothetical protein	0.0092	0.2606	0.3187
Onchocerca volvulus		0.0298	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0024	0.013	0.0996
Trypanosoma cruzi	cysteine peptidase, putative	0.0024	0.013	0.5
Brugia malayi	Common central domain of tyrosinase family protein	0.0298	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0024	0.013	0.5
Onchocerca volvulus		0.0024	0.013	0.013
Echinococcus multilocularis	cathepsin L cysteine protease	0.0024	0.013	0.0996
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	0.0056	0.1307	0.1514
Echinococcus multilocularis	cysteine protease	0.0024	0.013	0.0996
Onchocerca volvulus		0.0024	0.013	0.013
Mycobacterium leprae	PROBABLE DIAMINOPIMELATE DECARBOXYLASE LYSA (DAP DECARBOXYLASE)	0.0092	0.2606	0.5
Entamoeba histolytica	ornithine decarboxylase, putative	0.0239	0.7899	1
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0298	1	1
Onchocerca volvulus		0.0024	0.013	0.013
Loa Loa (eye worm)	ShTK domain-containing protein	0.0298	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0024	0.013	0.0996
Loa Loa (eye worm)	fibroinase	0.0024	0.013	0.013
Brugia malayi	Hypothetical tyrosinase-like protein F21C3.2 in chromosome I	0.0298	1	1
Loa Loa (eye worm)	pyridoxal-dependent decarboxylase	0.0239	0.7899	0.7899
Onchocerca volvulus		0.0298	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0024	0.013	0.5
Plasmodium vivax	sentrin-specific protease 1, putative	0.0056	0.1307	0.1654
Loa Loa (eye worm)	ctsf protein	0.0024	0.013	0.013
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0024	0.013	0.0165
Mycobacterium tuberculosis	Diaminopimelate decarboxylase LysA (DAP decarboxylase)	0.0239	0.7899	0.5
Onchocerca volvulus		0.0024	0.013	0.013
Giardia lamblia	Ornithine decarboxylase	0.0239	0.7899	0.5
Plasmodium falciparum	sentrin-specific protease 1	0.0056	0.1307	0.1654
Onchocerca volvulus		0.0024	0.013	0.013
Plasmodium vivax	vivapain-2	0.0024	0.013	0.0165
Trypanosoma cruzi	cruzipain precursor, putative	0.0024	0.013	0.5
Brugia malayi	Cathepsin L-like precursor	0.0024	0.013	0.013
Brugia malayi	Hypothetical tyrosinase-like protein C02C2.1 in chromosome III	0.0298	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0024	0.013	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0024	0.013	0.013
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0056	0.1307	0.1514
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0056	0.1307	0.1514
Schistosoma mansoni	cathepsin F (C01 family)	0.0024	0.013	0.013
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0024	0.013	0.0996
Schistosoma mansoni	cathepsin F (C01 family)	0.0024	0.013	0.013
Loa Loa (eye worm)	cysteine protease	0.0024	0.013	0.013
Echinococcus granulosus	cathepsin l1	0.0024	0.013	0.0996
Loa Loa (eye worm)	hypothetical protein	0.0298	1	1
Trichomonas vaginalis	pyridoxal-dependent decarboxylase, putative	0.0239	0.7899	1
Onchocerca volvulus		0.0024	0.013	0.013
Schistosoma mansoni	tyrosinase precursor	0.0298	1	1
Brugia malayi	Cathepsin L-like precursor	0.0024	0.013	0.013
Toxoplasma gondii	diaminopimelate decarboxylase	0.0239	0.7899	1
Loa Loa (eye worm)	hypothetical protein	0.0298	1	1
Brugia malayi	Pyridoxal-dependent decarboxylase, pyridoxal binding domain containing protein	0.0239	0.7899	0.7899
Onchocerca volvulus	Cathepsin F homolog	0.0024	0.013	0.013
Loa Loa (eye worm)	ShTK domain-containing protein	0.0298	1	1
Onchocerca volvulus		0.0298	1	1
Echinococcus granulosus	sentrin specific protease 1	0.0056	0.1307	1
Trichomonas vaginalis	ornithine decarboxylase, putative	0.0085	0.2359	0.2869
Echinococcus multilocularis	sentrin specific protease 1	0.0056	0.1307	1
Trichomonas vaginalis	diaminopimelate decarboxylase, putative	0.0239	0.7899	1
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0056	0.1307	0.1307
Plasmodium vivax	vivapain-2	0.0024	0.013	0.0165
Loa Loa (eye worm)	hypothetical protein	0.0056	0.1307	0.1307
Echinococcus multilocularis	cathepsin L cysteine protease	0.0024	0.013	0.0996

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.856 uM	Inhibition of recombinant His-tagged SENP1 catalytic domain expressed in Escherichia coli BL21(DE3) using His-tagged deltaRanGAP-SUMO2 as substrate incubated for 10 mins prior to substrate addition measured after 45 mins by SDS-PAGE analysis	ChEMBL.	23044371

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: CHEMBL2159862

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 1719912