Detailed information for compound 1535502

Basic information

Technical information
  • TDR Targets ID: 1535502
  • Name: 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3,4,5-tr imethoxyphenyl)quinazoline-2,4-dione
  • MW: 464.442 | Formula: C25H21FN2O6
  • H donors: 0 H acceptors: 3 LogP: 3.79 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)n1c(=O)n(CC(=O)c2ccc(cc2)F)c2c(c1=O)cccc2
  • InChi: 1S/C25H21FN2O6/c1-32-21-12-17(13-22(33-2)23(21)34-3)28-24(30)18-6-4-5-7-19(18)27(25(28)31)14-20(29)15-8-10-16(26)11-9-15/h4-13H,14H2,1-3H3
  • InChiKey: ALELJMSNQBXBEB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(4-fluorophenyl)-2-oxo-ethyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-dione
  • 1-[2-(4-fluorophenyl)-2-keto-ethyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4-quinone
  • 1-[2-(4-fluorophenyl)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)quinazoline-2,4(1H,3H)-dione
  • MLS000730415
  • SMR000308691

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis sulfite reductase, putative 0.0253 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.6918 0.6222
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0253 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0253 1 1
Chlamydia trachomatis sulfite reductase 0.0156 0.3805 0.5
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0224 0.8159 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0097 0 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0224 0.8159 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0253 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0253 1 1
Brugia malayi FAD binding domain containing protein 0.0253 1 1
Giardia lamblia Hypothetical protein 0.0224 0.8159 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0097 0 0.5
Echinococcus granulosus geminin 0.0205 0.6918 0.5024
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0253 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0253 1 1
Loa Loa (eye worm) hypothetical protein 0.0253 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0253 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0253 1 0.5
Brugia malayi FAD binding domain containing protein 0.0156 0.3805 0.3805
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0253 1 1
Treponema pallidum flavodoxin 0.0097 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0097 0 0.5
Leishmania major p450 reductase, putative 0.0253 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0156 0.3805 0.2407
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0253 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0253 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0125 0.1841 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0253 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0253 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0253 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0125 0.1841 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0097 0 0.5
Trypanosoma cruzi p450 reductase, putative 0.0253 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0156 0.3805 0.3805
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0253 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0127 0.1964 0.0151
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0253 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0097 0 0.5
Echinococcus multilocularis geminin 0.0205 0.6918 0.5024
Plasmodium vivax flavodoxin domain containing protein 0.0224 0.8159 0.8159
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0253 1 1
Leishmania major cytochrome P450 reductase, putative 0.0224 0.8159 0.8159
Schistosoma mansoni hypothetical protein 0.0205 0.6918 0.6222

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4654 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 0.5805 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.9953 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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