TDR Targets

Basic information

Technical information

TDR Targets ID: 1588561
Name: 6-(3-bromophenyl)-1,3-dimethyl-5-phenylpyrrol o[3,4-e]pyrimidine-2,4-dione
MW: 410.264 | Formula: C20H16BrN3O2
H donors: 0 H acceptors: 2 LogP: 3.56 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Brc1cccc(c1)n1cc2c(c1c1ccccc1)c(=O)n(c(=O)n2C)C
InChi: 1S/C20H16BrN3O2/c1-22-16-12-24(15-10-6-9-14(21)11-15)18(13-7-4-3-5-8-13)17(16)19(25)23(2)20(22)26/h3-12H,1-2H3
InChiKey: AZUNIAOLEGASRG-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

6-(3-bromophenyl)-1,3-dimethyl-5-phenyl-pyrrolo[3,4-e]pyrimidine-2,4-dione
6-(3-bromophenyl)-1,3-dimethyl-5-phenyl-pyrrolo[3,4-e]pyrimidine-2,4-quinone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	synuclein, alpha (non A4 component of amyloid precursor)	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No 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
Echinococcus multilocularis	disco interacting protein 2	0.0038	0.0018	0.0144
Loa Loa (eye worm)	histone deacetylase 3	0.0373	0.0868	1
Plasmodium vivax	histone deacetylase 2, putative	0.0288	0.0652	0.7513
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0373	0.0868	1
Leishmania major	udp-glc 4-epimerase, putative	0.0049	0.0046	0.053
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0373	0.0868	1
Toxoplasma gondii	histone deacetylase HDAC5	0.0149	0.0301	0.3462
Echinococcus granulosus	histone deacetylase	0.0288	0.0652	0.7497
Toxoplasma gondii	histone deacetylase HDAC3	0.0373	0.0868	1
Trichomonas vaginalis	histone deacetylase, putative	0.0373	0.0868	1
Schistosoma mansoni	histone deacetylase 1 2 3	0.0149	0.0301	0.342
Entamoeba histolytica	histone deacetylase, putative	0.0373	0.0868	1
Schistosoma mansoni	N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase	0.0045	0.0036	0.0355
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.005	0.0051	0.0172
Loa Loa (eye worm)	histone deacetylase 1	0.0373	0.0868	1
Plasmodium falciparum	histone deacetylase 2	0.0288	0.0652	0.7513
Brugia malayi	Histone deacetylase 1	0.0373	0.0868	1
Schistosoma mansoni	histone deacetylase	0.0373	0.0868	1
Brugia malayi	histone deacetylase 3 (HD3)	0.0373	0.0868	1
Echinococcus multilocularis	UDP glucose 4 epimerase	0.005	0.0051	0.052
Trypanosoma brucei	histone deacetylase, putative	0.0288	0.0652	0.7513
Trypanosoma brucei	UDP-galactose 4-epimerase	0.0049	0.0046	0.053
Echinococcus multilocularis	histone deacetylase 8	0.0149	0.0301	0.342
Schistosoma mansoni	histone deacetylase 4 5	0.0288	0.0652	0.7497
Toxoplasma gondii	UDP-glucose 4-epimerase	0.005	0.0051	0.0582
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0373	0.0868	1
Trypanosoma cruzi	histone deacetylase, putative	0.0288	0.0652	0.7513
Loa Loa (eye worm)	phosphatidylinositol glycan anchor biosynthesis protein	0.0045	0.0036	0.0417
Trypanosoma brucei	N-acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase	0.0045	0.0036	0.0417
Schistosoma mansoni	histone deacetylase hda2	0.03	0.0684	0.786
Loa Loa (eye worm)	histone deacetylase	0.0288	0.0652	0.7513
Giardia lamblia	UDP-glucose 4-epimerase	0.0049	0.0046	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0306	0.3523
Echinococcus multilocularis	histone deacetylase	0.0288	0.0652	0.7497
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0006	0.0065
Plasmodium vivax	N-acetylglucosaminylphosphatidylinositol deacetylase, putative	0.0045	0.0036	0.0417
Echinococcus granulosus	histone deacetylase 1	0.0373	0.0868	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0082	0.0132	0.1519
Brugia malayi	Disco-interacting protein 2 homolog	0.0038	0.0018	0.0207
Trypanosoma cruzi	histone deacetylase, putative	0.0149	0.0301	0.3462
Giardia lamblia	Histone deacetylase	0.0373	0.0868	1
Leishmania major	histone deacetylase, putative	0.0288	0.0652	0.7513
Entamoeba histolytica	UDP-glucose 4-epimerase, putative	0.005	0.0051	0.0172
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0301	0.3462
Echinococcus granulosus	disco interacting protein 2	0.0038	0.0018	0.0144
Echinococcus multilocularis	histone deacetylase 3	0.0373	0.0868	1
Onchocerca volvulus		0.0038	0.0018	0.042
Leishmania major	histone deacetylase, putative	0.0288	0.0652	0.7513
Loa Loa (eye worm)	UDP galactose 4'-epimerase	0.005	0.0051	0.0582
Trypanosoma cruzi	UDP-galactose 4-epimerase	0.005	0.0051	0.0582
Echinococcus granulosus	N acetylglucosaminyl phosphatidylinositol	0.0045	0.0036	0.0355
Echinococcus multilocularis	histone deacetylase 6	0.03	0.0684	0.786
Echinococcus multilocularis	histone deacetylase 6	0.0288	0.0652	0.7497
Trypanosoma cruzi	histone deacetylase, putative	0.0149	0.0301	0.3462
Echinococcus granulosus	histone deacetylase 8	0.0149	0.0301	0.342
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.0045	0.0036	0.0417
Plasmodium vivax	histone deacetylase 1, putative	0.0373	0.0868	1
Echinococcus multilocularis	histone deacetylase 7	0.0288	0.0652	0.7497
Trypanosoma cruzi	histone deacetylase, putative	0.0288	0.0652	0.7513
Trichomonas vaginalis	histone deacetylase, putative	0.0373	0.0868	1
Schistosoma mansoni	disco-interacting protein 2 (dip2)	0.0038	0.0018	0.0144
Schistosoma mansoni	histone deacetylase hda2	0.0149	0.0301	0.342
Brugia malayi	Histone deacetylase family protein	0.0288	0.0652	0.7513
Echinococcus multilocularis	histone deacetylase 1	0.0373	0.0868	1
Trypanosoma brucei	histone deacetylase 2	0.0149	0.0301	0.3462
Plasmodium vivax	histone deacetylase, putative	0.0149	0.0301	0.3462
Loa Loa (eye worm)	histone deacetylase 7A	0.0288	0.0652	0.7513
Trichomonas vaginalis	histone deacetylase, putative	0.0373	0.0868	1
Leishmania major	histone deacetylase, putative	0.0373	0.0868	1
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0149	0.0301	1
Trichomonas vaginalis	histone deacetylase, putative	0.0373	0.0868	1
Trypanosoma cruzi	histone deacetylase, putative	0.0288	0.0652	0.7513
Trichomonas vaginalis	histone deacetylase, putative	0.0373	0.0868	1
Trichomonas vaginalis	histone deacetylase, putative	0.0373	0.0868	1
Echinococcus granulosus	UDP glucose 4 epimerase	0.005	0.0051	0.052
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0018	0.0207
Echinococcus granulosus	histone deacetylase 6	0.0288	0.0652	0.7497
Plasmodium falciparum	histone deacetylase 1	0.0373	0.0868	1
Echinococcus granulosus	histone deacetylase 6	0.03	0.0684	0.786
Echinococcus granulosus	histone deacetylase 7	0.0288	0.0652	0.7497
Echinococcus multilocularis	N acetylglucosaminyl phosphatidylinositol	0.0045	0.0036	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0139	0.0275	0.3162
Toxoplasma gondii	N-acetylglucosaminylphosphatidylinositol deacetylase	0.0045	0.0036	0.0417
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0006	0.0065
Loa Loa (eye worm)	histone deacetylase 11	0.0149	0.0301	0.3462
Trypanosoma cruzi	N-Acetyl-D-glucosaminylphosphatidylinositol de-N-acetylase, putative	0.0045	0.0036	0.0417
Echinococcus granulosus	histone deacetylase 3	0.0373	0.0868	1
Leishmania major	histone deacetylase, putative	0.0373	0.0868	1
Plasmodium falciparum	N-acetylglucosaminylphosphatidylinositol deacetylase, putative	0.0045	0.0036	0.0417
Schistosoma mansoni	histone deacetylase	0.0373	0.0868	1
Loa Loa (eye worm)	hypothetical protein	0.0373	0.0868	1
Schistosoma mansoni	UDP-glucose 4-epimerase	0.005	0.0051	0.052
Toxoplasma gondii	histone deacetylase HDAC2	0.0373	0.0868	1
Trypanosoma cruzi	histone deacetylase 1, putative	0.0373	0.0868	1
Toxoplasma gondii	hypothetical protein	0.0082	0.0132	0.1519
Trypanosoma cruzi	UDP-galactose 4-epimerase, putative	0.005	0.0051	0.0582
Mycobacterium tuberculosis	Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase)	0.3932	0.9887	1
Toxoplasma gondii	histone deacetylase HDAC1	0.0288	0.0652	0.7513
Trypanosoma brucei	histone deacetylase 4	0.0288	0.0652	0.7513
Trypanosoma brucei	histone deacetylase 3	0.0288	0.0652	0.7513
Toxoplasma gondii	histone deacetylase HDAC4	0.0149	0.0301	0.3462
Leishmania major	N-acetyl-D-acetylglucosaminylphosphatidylinositol deacetylase	0.0045	0.0036	0.0417
Trypanosoma cruzi	histone deacetylase 1, putative	0.0373	0.0868	1
Mycobacterium ulcerans	mycothiol conjugate amidase Mca	0.3977	1	1
Trichomonas vaginalis	NAD dependent epimerase/dehydratase, putative	0.005	0.0051	0.0172
Brugia malayi	histone deacetylase 1 (HD1)	0.0373	0.0868	1
Plasmodium vivax	histone deacetylase, putative	0.0288	0.0652	0.7513
Brugia malayi	histone deacetylase 11	0.0149	0.0301	0.3462
Plasmodium falciparum	histone deacetylase, putative	0.0288	0.0652	0.7513
Brugia malayi	Uncharacterized LmbE-like protein, COG2120 containing protein	0.0045	0.0036	0.0417
Trichomonas vaginalis	UDP-glucose 4-epimerase, putative	0.005	0.0051	0.0172
Brugia malayi	Histone deacetylase family protein	0.0288	0.0652	0.7513
Echinococcus granulosus	histone deacetylase 6	0.0288	0.0652	0.7497
Schistosoma mansoni	histone deacetylase 4 5	0.0288	0.0652	0.7497
Echinococcus multilocularis	histone deacetylase 6	0.0288	0.0652	0.7497
Trypanosoma brucei	histone deacetylase 1	0.0373	0.0868	1
Brugia malayi	UDP galactose 4'-epimerase	0.005	0.0051	0.0582

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference

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: CHEMBL1885285

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 1588561