TDR Targets

Basic information

Technical information

TDR Targets ID: 1381525
Name: (2S)-N-(3-methoxyphenyl)-5-oxo-1-(3-oxo-1H-2- benzofuran-1-yl)pyrrolidine-2-carboxamide
MW: 366.367 | Formula: C20H18N2O5
H donors: 1 H acceptors: 3 LogP: 1.95 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
InChi: 1S/C20H18N2O5/c1-26-13-6-4-5-12(11-13)21-18(24)16-9-10-17(23)22(16)19-14-7-2-3-8-15(14)20(25)27-19/h2-8,11,16,19H,9-10H2,1H3,(H,21,24)/t16-,19?/m0/s1
InChiKey: WZJOBLBUWPAARZ-UCFFOFKASA-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

(2S)-N-(3-methoxyphenyl)-5-oxo-1-(3-oxo-1H-isobenzofuran-1-yl)pyrrolidine-2-carboxamide
(2S)-N-(3-methoxyphenyl)-5-oxo-1-(3-oxo-1H-isobenzofuran-1-yl)-2-pyrrolidinecarboxamide
(2S)-5-keto-1-(3-keto-1H-isobenzofuran-1-yl)-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
STOCK1N-39241

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	beta tubulin	0.0124	0.3301	1
Echinococcus granulosus	tubulin subunit beta	0.0124	0.3301	0.4845
Leishmania major	beta tubulin	0.0124	0.3301	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Echinococcus granulosus	geminin	0.0205	0.6813	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0124	0.3301	1
Trypanosoma cruzi	beta tubulin, putative	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0124	0.3301	0.4845
Schistosoma mansoni	tubulin subunit beta	0.0124	0.3301	0.4845
Echinococcus multilocularis	Tubulin beta 2C chain	0.0124	0.3301	0.4845
Echinococcus granulosus	beta tubulin	0.0124	0.3301	0.4845
Echinococcus multilocularis	beta tubulin	0.0124	0.3301	0.4845
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0124	0.3301	1
Entamoeba histolytica	tubulin family protein	0.0124	0.3301	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0124	0.3301	1
Loa Loa (eye worm)	beta-tubulin	0.0124	0.3301	1
Trypanosoma brucei	beta tubulin	0.0124	0.3301	1
Loa Loa (eye worm)	tubulin beta chain	0.0124	0.3301	1
Schistosoma mansoni	tubulin subunit beta	0.0124	0.3301	0.4845
Leishmania major	beta tubulin	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0124	0.3301	1
Toxoplasma gondii	beta-tubulin, putative	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0124	0.3301	0.4845
Echinococcus granulosus	tubulin beta 4A class IVa	0.0124	0.3301	0.4845
Giardia lamblia	Beta tubulin	0.0124	0.3301	1
Plasmodium falciparum	tubulin beta chain	0.0124	0.3301	1
Loa Loa (eye worm)	BEN-1 protein	0.0124	0.3301	1
Brugia malayi	Tubulin beta-1 chain	0.0124	0.3301	1
Schistosoma mansoni	tubulin subunit beta	0.0124	0.3301	0.4845
Loa Loa (eye worm)	tubulin beta-1 chain	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0124	0.3301	0.4845
Loa Loa (eye worm)	BEN-1 protein	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Echinococcus multilocularis	beta tubulin	0.0124	0.3301	0.4845
Echinococcus granulosus	Tubulin beta 2C chain	0.0124	0.3301	0.4845
Echinococcus multilocularis	geminin	0.0205	0.6813	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0124	0.3301	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0124	0.3301	0.4845
Leishmania major	beta tubulin	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Trichomonas vaginalis	tubulin, putative	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0124	0.3301	0.4845
Echinococcus granulosus	beta tubulin	0.0124	0.3301	0.4845
Echinococcus multilocularis	tubulin beta 1 chain	0.0124	0.3301	0.4845
Echinococcus granulosus	Tubulin beta 2C chain	0.0124	0.3301	0.4845
Echinococcus granulosus	Tubulin beta 2C chain	0.0124	0.3301	0.4845
Toxoplasma gondii	beta tubulin	0.0124	0.3301	1
Giardia lamblia	Beta tubulin	0.0124	0.3301	1
Giardia lamblia	Beta tubulin	0.0124	0.3301	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0124	0.3301	0.4845
Leishmania major	beta tubulin	0.0124	0.3301	1
Echinococcus granulosus	tubulin beta 1 chain	0.0124	0.3301	0.4845
Trypanosoma brucei	beta tubulin	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Trypanosoma brucei	beta tubulin	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Schistosoma mansoni	tubulin subunit beta	0.0124	0.3301	0.4845
Schistosoma mansoni	tubulin subunit beta	0.0124	0.3301	0.4845
Entamoeba histolytica	tubulin family protein	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Leishmania major	beta tubulin	0.0124	0.3301	1
Schistosoma mansoni	hypothetical protein	0.0205	0.6813	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0124	0.3301	1
Trypanosoma brucei	beta tubulin	0.0124	0.3301	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0124	0.3301	1
Brugia malayi	beta-tubulin, identical	0.0124	0.3301	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0124	0.3301	0.4845
Echinococcus multilocularis	tubulin subunit beta	0.0124	0.3301	0.4845
Leishmania major	beta tubulin	0.0124	0.3301	1
Plasmodium vivax	tubulin beta chain, putative	0.0124	0.3301	1
Schistosoma mansoni	tubulin subunit beta	0.0124	0.3301	0.4845
Schistosoma mansoni	hypothetical protein	0.0205	0.6813	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.4581 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 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)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	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
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1513474

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1381525