Detailed information for compound 1500327

Basic information

Technical information
  • TDR Targets ID: 1500327
  • Name: 2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3, 4-dimethylphenyl)quinazolin-4-one
  • MW: 437.352 | Formula: C22H17BrN2OS
  • H donors: 0 H acceptors: 1 LogP: 5.99 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(s1)/C=C/c1nc2ccccc2c(=O)n1c1ccc(c(c1)C)C
  • InChi: 1S/C22H17BrN2OS/c1-14-7-8-16(13-15(14)2)25-21(12-10-17-9-11-20(23)27-17)24-19-6-4-3-5-18(19)22(25)26/h3-13H,1-2H3/b12-10+
  • InChiKey: GELHDQNAXCYWIT-ZRDIBKRKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(E)-2-(5-bromo-2-thienyl)vinyl]-3-(3,4-dimethylphenyl)quinazolin-4-one
  • 2-[(E)-2-(5-bromo-2-thienyl)vinyl]-3-(3,4-dimethylphenyl)-4-quinazolinone
  • K505-0323
  • NCGC00139383-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative 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
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical 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
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 Bromodomain containing 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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 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 mansoni bromodomain containing protein 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0637 0.1511
Schistosoma mansoni zinc finger protein 0.0024 0.0172 0.0408
Echinococcus multilocularis synaptic glycoprotein sc2 0.0132 0.4213 1
Brugia malayi Pre-SET motif family protein 0.0251 0.87 1
Brugia malayi Bromodomain containing protein 0.0091 0.2679 0.3079
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0132 0.4213 0.5
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0058 0.0137
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1408 0.3342
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0132 0.4213 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1408 0.3342
Loa Loa (eye worm) hypothetical protein 0.0085 0.2485 0.2857
Schistosoma mansoni bromodomain containing protein 0.0076 0.2149 0.51
Brugia malayi PHD-finger family protein 0.003 0.0413 0.0475
Loa Loa (eye worm) hypothetical protein 0.0049 0.1129 0.1298
Entamoeba histolytica 3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein 0.0132 0.4213 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.4213 0.4842
Echinococcus granulosus synaptic glycoprotein sc2 0.0132 0.4213 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0132 0.4213 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0828 0.0952
Loa Loa (eye worm) hypothetical protein 0.0132 0.4213 0.4842
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.87 1
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0132 0.4213 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0587 0.1394
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0058 0.0137
Mycobacterium ulcerans hypothetical protein 0.0132 0.4213 0.5
Echinococcus granulosus zinc finger protein 0.0024 0.0172 0.0408
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0912 0.2164
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1408 0.3342
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0132 0.4213 1
Brugia malayi Bromodomain containing protein 0.0046 0.1019 0.1171
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0132 0.4213 0.5
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0132 0.4213 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.1022 0.1175
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0132 0.4213 1
Giardia lamblia Synaptic glycoprotein SC2 0.0132 0.4213 0.5
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0132 0.4213 1
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0086 0.0098
Onchocerca volvulus 0.0132 0.4213 0.3819
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1541 0.1772
Loa Loa (eye worm) hypothetical protein 0.0052 0.1215 0.1397
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0637 0.1511
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1987 0.4716
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1987 0.4716
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.022 0.0253
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0912 0.2164
Plasmodium falciparum polyprenol reductase, putative 0.0132 0.4213 0.5
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0132 0.4213 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0132 0.4213 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.1541 0.1772
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0306 0.0727
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1408 0.3342
Entamoeba histolytica trans-2,3-enoyl-CoA reductase, putative 0.0132 0.4213 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.022 0.0522
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0132 0.4213 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.1408 0.1618
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0132 0.4213 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0306 0.0727
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0132 0.4213 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0637 0.1511
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0306 0.0727
Loa Loa (eye worm) hypothetical protein 0.0041 0.0828 0.0952
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1541 0.1772
Plasmodium vivax polyprenol reductase, putative 0.0132 0.4213 1
Entamoeba histolytica hypothetical protein 0.0132 0.4213 0.5
Brugia malayi Pre-SET motif family protein 0.0036 0.0637 0.0732
Loa Loa (eye worm) hypothetical protein 0.0132 0.4213 0.4842
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0132 0.4213 0.4842
Echinococcus multilocularis zinc finger protein 0.0024 0.0172 0.0408
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0132 0.4213 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0132 0.4213 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1541 0.1772
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0058 0.0137
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0058 0.0137
Schistosoma mansoni hypothetical protein 0.0041 0.0828 0.1965
Brugia malayi Synaptic glycoprotein SC2 0.0132 0.4213 0.4842

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 7.9433 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) 8.9125 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.1216 uM PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID504465] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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