TDR Targets

Basic information

Technical information

TDR Targets ID: 1723160
Name: 3-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-5-(4-m ethylphenyl)-4-(thiophene-2-carbonyl)-5H-pyrr ol-2-one
MW: 433.519 | Formula: C25H23NO4S
H donors: 1 H acceptors: 3 LogP: 5.3 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CCN1C(c2ccc(cc2)C)C(=C(C1=O)O)C(=O)c1cccs1
InChi: 1S/C25H23NO4S/c1-16-5-9-18(10-6-16)22-21(23(27)20-4-3-15-31-20)24(28)25(29)26(22)14-13-17-7-11-19(30-2)12-8-17/h3-12,15,22,28H,13-14H2,1-2H3
InChiKey: LAPPECMHNVXWLR-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

3-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)-4-[oxo-(2-thienyl)methyl]-5H-pyrrol-2-one
3-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)-4-(thiophene-2-carbonyl)-3-pyrrolin-2-one
3-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)-4-thiophen-2-ylcarbonyl-5H-pyrrol-2-one
AF-399/41899063
ST5089067

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
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0101	0.3031	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0063	0.1329	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0053	0.0867	0.2789
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Loa Loa (eye worm)	hypothetical protein	0.0034	0.003	0.0229
Loa Loa (eye worm)	phosphatidylinositol 3	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0101	0.3031	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Toxoplasma gondii	FATC domain-containing protein	0.0044	0.0479	0.5528
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0101	0.3031	0.268
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.004	0.0311	0.2342
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.0479	0.3608
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0063	0.1329	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0101	0.3031	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Loa Loa (eye worm)	phosphatidylinositol 3	0.0063	0.1329	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0101	0.3031	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0053	0.0867	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0053	0.0867	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0044	0.0479	0.1497
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0044	0.0479	0.3608
Leishmania major	hypothetical protein, conserved	0.0098	0.2888	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0053	0.0867	0.0407
Trypanosoma cruzi	target of rapamycin kinase 3	0.0053	0.0867	0.2789
Giardia lamblia	GTOR	0.0053	0.0867	0.5
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0053	0.0867	0.0407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0063	0.1329	0.2284
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0053	0.0867	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0053	0.0867	0.152
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0101	0.3031	0.268
Trypanosoma cruzi	hypothetical protein, conserved	0.0088	0.2439	0.8027
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0053	0.0867	0.2789
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0053	0.0867	0.152
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Entamoeba histolytica	hypothetical protein	0.0044	0.0479	0.3025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0053	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0053	0.0867	0.6526

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 48.76 uM	Inhibition of p53-MDM2 interaction after 1 hr by fluorescence polarization assay	ChEMBL.	23046248

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: CHEMBL2180093

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 1723160