Detailed information for compound 1354024

Basic information

Technical information
  • TDR Targets ID: 1354024
  • Name: (5Z)-5-[[(3-nitrophenyl)amino]methylidene]-1- (2-phenylethyl)-3-propan-2-yl-1,3-diazinane-2 ,4,6-trione
  • MW: 422.434 | Formula: C22H22N4O5
  • H donors: 1 H acceptors: 5 LogP: 3.61 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(N1C(=O)/C(=C\Nc2cccc(c2)[N+](=O)[O-])/C(=O)N(C1=O)CCc1ccccc1)C
  • InChi: 1S/C22H22N4O5/c1-15(2)25-21(28)19(14-23-17-9-6-10-18(13-17)26(30)31)20(27)24(22(25)29)12-11-16-7-4-3-5-8-16/h3-10,13-15,23H,11-12H2,1-2H3/b19-14-
  • InChiKey: HCRFQMMODDJMAK-RGEXLXHISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (5Z)-1-isopropyl-5-[[(3-nitrophenyl)amino]methylene]-3-(2-phenylethyl)hexahydropyrimidine-2,4,6-trione
  • (5Z)-1-isopropyl-5-[[(3-nitrophenyl)amino]methylene]-3-(2-phenylethyl)barbituric acid
  • 5-({3-nitroanilino}methylene)-1-isopropyl-3-(2-phenylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
  • MLS000700163
  • SMR000226723
  • ZINC08431318

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2733 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1041 0.1087
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1426 0.3806
Entamoeba histolytica hypothetical protein 0.0043 0.0933 0.5
Echinococcus granulosus zinc finger protein 0.0024 0.0193 0.0322
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.5219
Onchocerca volvulus 0.0036 0.0657 0.0034
Trypanosoma brucei ISWI complex protein 0.0018 0 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.0988 0.3616
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0657 0.2403
Echinococcus multilocularis zinc finger protein 0.0024 0.0193 0.0322
Brugia malayi Bromodomain containing protein 0.0038 0.0732 0.0361
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.1141 0.2999
Brugia malayi jmjC domain containing protein 0.0115 0.3619 0.3852
Loa Loa (eye worm) hypothetical protein 0.006 0.1565 0.1697
Brugia malayi Pre-SET motif family protein 0.0036 0.0657 0.027
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0657 0.2403
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0657 0.1632
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.3619 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2004 0.5437
Loa Loa (eye worm) jmjC domain-containing protein 0.0045 0.0988 0.1026
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2004 0.5437
Loa Loa (eye worm) hypothetical protein 0.0182 0.6129 0.7006
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0607 0.1492
Plasmodium vivax SET domain protein, putative 0.0036 0.0657 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.3619 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8702 1
Schistosoma mansoni zinc finger protein 0.0024 0.0193 0.0706
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.0988 0.3616
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0241 0.0156
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0625 0.0603
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0933 0.3414
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.8702 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0902 0.2325
Loa Loa (eye worm) hypothetical protein 0.0049 0.1148 0.1211
Brugia malayi hypothetical protein 0.0182 0.6129 0.6888
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0933 0.2413
Entamoeba histolytica hypothetical protein 0.0043 0.0933 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0933 0.5
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0625 0.2288
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.2407
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.029
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.029
Plasmodium falciparum phd finger protein, putative 0.0035 0.0625 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0045 0.0988 0.2568
Loa Loa (eye worm) hypothetical protein 0.0085 0.2501 0.2786
Entamoeba histolytica hypothetical protein 0.0043 0.0933 0.5
Giardia lamblia PHD finger protein 15 0.0035 0.0625 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0241 0.0881
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Brugia malayi jmjC domain containing protein 0.0045 0.0988 0.0671
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.2026 0.2233
Echinococcus granulosus jumonji domain containing protein 0.0049 0.1141 0.2999
Schistosoma mansoni bromodomain containing protein 0.0076 0.2165 0.7923
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0327 0.1196
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0625 0.1543
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.2407
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0625 0.1543
Brugia malayi PHD-finger family protein 0.0035 0.0625 0.0232
Onchocerca volvulus 0.0182 0.6129 0.5871
Brugia malayi hypothetical protein 0.0043 0.0933 0.0604
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0625 0.0603
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.5219
Schistosoma mansoni hypothetical protein 0.0043 0.0933 0.3414
Leishmania major hypothetical protein, conserved 0.0018 0 0.5
Brugia malayi Bromodomain containing protein 0.0046 0.1038 0.0731
Loa Loa (eye worm) hypothetical protein 0.0057 0.1426 0.1535
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0933 0.2413
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0327 0.07
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0657 1
Schistosoma mansoni hypothetical protein 0.0035 0.0625 0.2288
Echinococcus granulosus peregrin 0.0038 0.0732 0.1845
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1426 0.3806
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0327 0.07
Echinococcus multilocularis peregrin 0.0038 0.0732 0.1845
Brugia malayi Bromodomain containing protein 0.0091 0.2694 0.2734
Loa Loa (eye worm) hypothetical protein 0.0052 0.1234 0.1312

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 23.1093 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 (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 60.1198 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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

Bibliographic References

No literature references available for this target.

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