Detailed information for compound 1586490

Basic information

Technical information
  • TDR Targets ID: 1586490
  • Name: 7-[4-(2,5-dimethylphenyl)piperazine-1-carbony l]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline -2,4-dione
  • MW: 498.573 | Formula: C29H30N4O4
  • H donors: 1 H acceptors: 3 LogP: 3.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Cn1c(=O)[nH]c2c(c1=O)ccc(c2)C(=O)N1CCN(CC1)c1cc(C)ccc1C
  • InChi: 1S/C29H30N4O4/c1-19-4-5-20(2)26(16-19)31-12-14-32(15-13-31)27(34)22-8-11-24-25(17-22)30-29(36)33(28(24)35)18-21-6-9-23(37-3)10-7-21/h4-11,16-17H,12-15,18H2,1-3H3,(H,30,36)
  • InChiKey: RJYAACSOBHLTIV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[[4-(2,5-dimethylphenyl)-1-piperazinyl]-oxomethyl]-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
  • 7-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(4-methoxybenzyl)-1H-quinazoline-2,4-quinone
  • 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]carbonyl-3-[(4-methoxyphenyl)methyl]-1H-quinazoline-2,4-dione
  • C190-0248
  • NCGC00104933-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi ISWI complex protein 0.006 0.0737 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0088 0.1861 0.1287
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0757 0.0811
Loa Loa (eye worm) hypothetical protein 0.0166 0.4981 0.5335
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0757 0.0757
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.014 0.3939 0.4427
Loa Loa (eye worm) hypothetical protein 0.0067 0.101 0.1081
Echinococcus multilocularis zinc finger protein 0.0076 0.1401 0.0592
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.101 0.1234
Trypanosoma cruzi ISWI complex protein 0.006 0.0737 0.5
Schistosoma mansoni zinc finger protein 0.0076 0.1401 0.1712
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0088 0.1861 0.2275
Loa Loa (eye worm) hypothetical protein 0.006 0.0757 0.0811
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.014 0.3939 0.4427
Trypanosoma brucei ISWI complex protein 0.006 0.0737 0.5
Loa Loa (eye worm) hypothetical protein 0.0276 0.9336 1
Schistosoma mansoni zinc finger protein 0.006 0.0737 0.0901
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0233 0.7626 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4096 0.4387
Schistosoma mansoni hypothetical protein 0.0081 0.1565 0.1913
Schistosoma mansoni methyl-cpg binding protein mbd 0.0067 0.101 0.1234
Loa Loa (eye worm) bromodomain containing protein 0.0069 0.1105 0.1183
Schistosoma mansoni methyl-cpg binding protein mbd 0.0067 0.101 0.1234
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0067 0.101 0.1234
Brugia malayi MH2 domain containing protein 0.0144 0.4096 0.4096
Echinococcus granulosus zinc finger protein 0.0076 0.1401 0.0592
Loa Loa (eye worm) hypothetical protein 0.015 0.4317 0.4624
Loa Loa (eye worm) PHD-finger family protein 0.0111 0.2768 0.2964
Schistosoma mansoni bromodomain containing protein 0.0247 0.8182 1
Schistosoma mansoni hypothetical protein 0.006 0.0737 0.0901
Loa Loa (eye worm) hypothetical protein 0.0159 0.4684 0.5017
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4096 0.4387
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0233 0.7626 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0757 0.0757
Brugia malayi Bromodomain containing protein 0.0149 0.4306 0.4306
Brugia malayi PHD-finger family protein 0.0097 0.2229 0.2229
Echinococcus granulosus fetal alzheimer antigen falz 0.0088 0.1861 0.1287
Leishmania major hypothetical protein, conserved 0.006 0.0737 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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) 8.9125 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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