TDR Targets

Basic information

Technical information

TDR Targets ID: 1324745
Name: (1-oxo-1-phenylpropan-2-yl) 3-pyrrolidin-1-yl sulfonylbenzoate
MW: 387.449 | Formula: C20H21NO5S
H donors: 0 H acceptors: 4 LogP: 3.22 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(C(=O)c1ccccc1)OC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1
InChi: 1S/C20H21NO5S/c1-15(19(22)16-8-3-2-4-9-16)26-20(23)17-10-7-11-18(14-17)27(24,25)21-12-5-6-13-21/h2-4,7-11,14-15H,5-6,12-13H2,1H3
InChiKey: LZVRWSHDQFBDRO-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-methyl-2-oxo-2-phenyl-ethyl) 3-pyrrolidin-1-ylsulfonylbenzoate
3-1-pyrrolidinylsulfonylbenzoic acid (1-methyl-2-oxo-2-phenylethyl) ester
3-pyrrolidin-1-ylsulfonylbenzoic acid (2-keto-1-methyl-2-phenyl-ethyl) ester
(1-oxo-1-phenyl-propan-2-yl) 3-pyrrolidin-1-ylsulfonylbenzoate

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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	voltage gated potassium channel subunit	0.0104	0.1839	0.1839
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0358	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0358	1	1
Onchocerca volvulus		0.0358	1	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0104	0.1839	0.1839
Entamoeba histolytica	aldose reductase, putative	0.0358	1	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0048	0.0055	0.0055
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0358	1	1
Echinococcus multilocularis	aldo keto reductase	0.0358	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0358	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0358	1	1
Onchocerca volvulus		0.0358	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0358	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0358	1	1
Onchocerca volvulus		0.0358	1	1
Brugia malayi	Cytochrome P450 family protein	0.0048	0.0055	0.0055
Onchocerca volvulus		0.0358	1	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0104	0.1839	0.5
Trypanosoma cruzi	aldo-keto reductase	0.0358	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Plasmodium falciparum	aldehyde reductase, putative	0.0104	0.1839	0.5
Loa Loa (eye worm)	oxidoreductase	0.0358	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0358	1	1
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0104	0.1839	0.1839
Plasmodium vivax	aldehyde reductase, putative	0.0104	0.1839	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0358	1	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0104	0.1839	0.5
Giardia lamblia	Aldose reductase	0.0358	1	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0358	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0358	1	1
Onchocerca volvulus		0.0358	1	1
Leishmania major	aldo-keto reductase-like protein	0.0358	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Entamoeba histolytica	aldose reductase, putative	0.0358	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0358	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0358	1	1
Echinococcus granulosus	aldo keto reductase	0.0358	1	1
Echinococcus multilocularis	aldo keto reductase	0.0358	1	1
Echinococcus granulosus	aldo keto reductase	0.0358	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0358	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0358	1	1
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0104	0.1839	0.1839
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0358	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0358	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0358	1	1
Onchocerca volvulus		0.0358	1	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0104	0.1839	0.1839
Trypanosoma brucei	prostaglandin f synthase	0.0358	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0358	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0358	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0358	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0358	1	1
Onchocerca volvulus		0.0104	0.1839	0.1839
Loa Loa (eye worm)	oxidoreductase	0.0358	1	1
Echinococcus multilocularis	aldo keto reductase	0.0358	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Loa Loa (eye worm)	oxidoreductase	0.0358	1	1
Entamoeba histolytica	aldose reductase, putative	0.0358	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0358	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0358	1	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0358	1	1
Schistosoma mansoni	aldo-keto reductase	0.0358	1	1
Toxoplasma gondii	aldose reductase, putative	0.0358	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Brugia malayi	NADH-dependent xylose reductase	0.0104	0.1839	0.1839
Leishmania major	prostaglandin f synthase, putative	0.0358	1	1
Schistosoma mansoni	aldo-keto reductase	0.0358	1	1
Schistosoma mansoni	potassium channel beta	0.0104	0.1839	0.1839
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0358	1	1
Mycobacterium ulcerans	oxidoreductase	0.0358	1	1
Echinococcus granulosus	aldehyde reductase	0.0254	0.6672	0.6672
Echinococcus multilocularis	aldo keto reductase	0.0358	1	1
Echinococcus multilocularis	aldehyde reductase	0.0254	0.6672	0.6672
Loa Loa (eye worm)	oxidoreductase	0.0358	1	1
Loa Loa (eye worm)	oxidoreductase	0.0358	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Mycobacterium leprae	Conserved hypothetical protein	0.0254	0.6672	0.5922
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0358	1	1
Giardia lamblia	Aldose reductase	0.0358	1	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0358	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0358	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0358	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0358	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0358	1	1
Echinococcus granulosus	hypothetical protein	0.0358	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0358	1	1
Echinococcus granulosus	aldo keto reductase	0.0358	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0358	1	1
Loa Loa (eye worm)	hypothetical protein	0.0358	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0358	1	1
Schistosoma mansoni	pol-related	0.0358	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0358	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.7157 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)	= 100 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	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: CHEMBL1433201

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1324745