TDR Targets

Basic information

Technical information

TDR Targets ID: 1853215
Name: (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrro l-3-yl]methylidene]-1-phenyl-2-sulfanylidene- 1,3-diazinane-4,6-dione
MW: 415.507 | Formula: C24H21N3O2S
H donors: 1 H acceptors: 2 LogP: 4.87 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)n1c(C)cc(c1C)/C=C/1\C(=O)NC(=S)N(C1=O)c1ccccc1
InChi: 1S/C24H21N3O2S/c1-15-9-11-20(12-10-15)26-16(2)13-18(17(26)3)14-21-22(28)25-24(30)27(23(21)29)19-7-5-4-6-8-19/h4-14H,1-3H3,(H,25,28,30)/b21-14+
InChiKey: CDCCCLRBBMZLPE-KGENOOAVSA-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

5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylene]-1-phenyl-2-thioxo-hexahydropyrimidine-4,6-dione
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylene]-1-phenyl-2-thioxo-hexahydropyrimidine-4,6-dione
5-[[2,5-dimethyl-1-(4-methylphenyl)-3-pyrrolyl]methylene]-1-phenyl-2-thioxohexahydropyrimidine-4,6-dione
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)-3-pyrrolyl]methylene]-1-phenyl-2-thioxohexahydropyrimidine-4,6-dione
(5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylene]-1-phenyl-2-thioxo-hexahydropyrimidine-4,6-quinone
5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylene]-1-phenyl-2-thioxo-hexahydropyrimidine-4,6-quinone
ZINC01194990

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	MDM2 proto-oncogene, E3 ubiquitin protein ligase	Starlite/ChEMBL	References

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
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0215	0.5936	1
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.006	0.0791	1
Trypanosoma cruzi	endonuclease G, putative	0.006	0.0791	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0446	0.0751
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.01	0.211	0.211
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.01	0.211	0.211
Mycobacterium leprae	conserved hypothetical protein	0.0036	0	0.5
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.01	0.211	0.211
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.006	0.0791	1
Echinococcus granulosus	Endonuclease G	0.006	0.0791	0.0791
Mycobacterium ulcerans	beta-lactamase	0.0036	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0036	0	0.5
Echinococcus multilocularis	tumor protein p63	0.0337	1	1
Trypanosoma cruzi	endonuclease G, putative	0.006	0.0791	1
Echinococcus granulosus	ectonucleotide	0.0084	0.159	0.159
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.006	0.0791	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.01	0.211	0.3554
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0	0.5
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0215	0.5936	1
Leishmania major	endonuclease G, putative	0.006	0.0791	1
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.01	0.211	0.3554
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.01	0.211	0.3554
Trypanosoma brucei	endonuclease G, putative	0.006	0.0791	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.01	0.211	0.211
Trypanosoma brucei	endonuclease G, putative	0.006	0.0791	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.023	0.6427	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.01	0.211	0.211
Trichomonas vaginalis	esterase, putative	0.0036	0	0.5
Onchocerca volvulus		0.0215	0.5936	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0	0.5
Schistosoma mansoni	hypothetical protein	0.0215	0.5936	1
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.01	0.211	0.211
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.01	0.211	0.211
Loa Loa (eye worm)	hypothetical protein	0.01	0.211	0.3554
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0	0.5
Mycobacterium ulcerans	lipase LipD	0.0036	0	0.5
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.01	0.211	0.211
Echinococcus multilocularis	ectonucleotide	0.0084	0.159	0.159
Trypanosoma brucei	endonuclease G, putative	0.006	0.0791	1
Mycobacterium leprae	Probable lipase LipE	0.0036	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0084	0.159	0.2679
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.01	0.211	0.211
Plasmodium vivax	hypothetical protein, conserved	0.0036	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.01	0.211	0.3554
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.01	0.211	0.3554
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.01	0.211	0.3554
Loa Loa (eye worm)	hypothetical protein	0.01	0.211	0.3554
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0	0.5
Brugia malayi	endonuclease G, mitochondrial precursor	0.006	0.0791	0.1333
Onchocerca volvulus		0.01	0.211	0.3554
Echinococcus multilocularis	Endonuclease G	0.006	0.0791	0.0791
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0446	0.0751
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0	0.5
Onchocerca volvulus		0.01	0.211	0.3554
Leishmania major	DNA/RNA non-specific endonuclease-like protein	0.006	0.0791	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0084	0.159	0.159
Onchocerca volvulus		0.0049	0.0446	0.0751
Schistosoma mansoni	endonuclease related	0.006	0.0791	0.1333
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0084	0.159	0.159
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.01	0.211	0.211
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.01	0.211	0.211
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8400 nM	Inhibition of MDM2-p53 interaction (unknown origin) by ELISA	ChEMBL.	24078862

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: CHEMBL3220094

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 1853215