Detailed information for compound 50924

Basic information

Technical information
  • TDR Targets ID: 50924
  • Name: 2-[2-(1H-indol-3-yl)ethyl]-3-phenylquinazolin -4-one
  • MW: 365.427 | Formula: C24H19N3O
  • H donors: 1 H acceptors: 1 LogP: 4.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1c2ccccc2nc(n1c1ccccc1)CCc1c[nH]c2c1cccc2
  • InChi: 1S/C24H19N3O/c28-24-20-11-5-7-13-22(20)26-23(27(24)18-8-2-1-3-9-18)15-14-17-16-25-21-12-6-4-10-19(17)21/h1-13,16,25H,14-15H2
  • InChiKey: GLXYQAPWRKPVQF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-(1H-indol-3-yl)ethyl]-3-phenyl-quinazolin-4-one
  • 2-[2-(1H-indol-3-yl)ethyl]-3-phenyl-4-quinazolinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus cholecystokinin B receptor Starlite/ChEMBL 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0169 0.0671 0.0588
Trypanosoma brucei inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0091 0.0302 0.0484
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0077 0.0234 0.0058
Loa Loa (eye worm) cytohesin 3 0.0097 0.0327 0.0364
Brugia malayi MIR domain containing protein 0.018 0.0725 0.0725
Leishmania major hypothetical protein, conserved 0.066 0.3009 1
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0047 0.0088 0.0088
Plasmodium falciparum glutathione reductase 0.0067 0.0186 1
Loa Loa (eye worm) Plcb4 protein 0.0103 0.0356 0.0407
Loa Loa (eye worm) hypothetical protein 0.1467 0.6857 0.9853
Loa Loa (eye worm) MIR domain-containing protein 0.018 0.0725 0.0943
Brugia malayi Variant SH3 domain containing protein 0.005 0.0102 0.0102
Echinococcus granulosus 1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4 0.0105 0.0368 0.0506
Loa Loa (eye worm) ryanodine receptor 0.0311 0.1346 0.1846
Loa Loa (eye worm) hypothetical protein 0.1304 0.6079 0.8724
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0044 0.0076 0.0076
Brugia malayi Cytohesin 3 0.0097 0.0327 0.0327
Echinococcus granulosus stromal cell derived factor 2 0.018 0.0725 0.1497
Loa Loa (eye worm) variant SH3 domain-containing protein 0.005 0.0102 0.0039
Echinococcus multilocularis cytohesin 1 0.0097 0.0327 0.039
Loa Loa (eye worm) hypothetical protein 0.0141 0.0537 0.0671
Echinococcus multilocularis 1 phosphatidylinositol 4,5 bisphosphate 0.0105 0.0368 0.0506
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0087 0.0282 0.044
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0311 0.1346 0.1406
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.097 0.449 1
Plasmodium falciparum thioredoxin reductase 0.0067 0.0186 1
Loa Loa (eye worm) glutathione reductase 0.0067 0.0186 0.016
Brugia malayi glutathione reductase 0.0067 0.0186 0.0186
Leishmania major inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0087 0.0282 0.0704
Loa Loa (eye worm) hypothetical protein 0.0105 0.0368 0.0425
Loa Loa (eye worm) hypothetical protein 0.0823 0.3787 0.5392
Trypanosoma brucei trypanothione reductase 0.0067 0.0186 0.0222
Leishmania major phospholipase c-like protein 0.0047 0.0088 0.0043
Schistosoma mansoni phospholipase C beta 0.0103 0.0356 0.0206
Entamoeba histolytica MIR domain protein 0.018 0.0725 0.5
Schistosoma mansoni ryanodine receptor related 0.115 0.5349 0.6256
Loa Loa (eye worm) hypothetical protein 0.0087 0.0282 0.03
Echinococcus granulosus ryanodine receptor 44f 0.0638 0.2908 0.756
Toxoplasma gondii thioredoxin reductase 0.0067 0.0186 1
Leishmania major trypanothione reductase 0.0067 0.0186 0.0376
Schistosoma mansoni inositol 145-trisphosphate receptor 0.1799 0.8438 1
Brugia malayi phospholipase C homolog 0.0077 0.0234 0.0234
Trypanosoma cruzi trypanothione reductase, putative 0.0067 0.0186 0.0222
Echinococcus granulosus ryanodine receptor 44f 0.0823 0.3787 1
Echinococcus multilocularis ryanodine receptor 44f 0.0823 0.3787 1
Brugia malayi 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4 0.0103 0.0356 0.0356
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.115 0.5349 0.5349
Loa Loa (eye worm) hypothetical protein 0.1488 0.6958 1
Onchocerca volvulus 0.018 0.0725 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0282 0.03
Loa Loa (eye worm) thioredoxin reductase 0.0067 0.0186 0.016
Schistosoma mansoni inositol 145-trisphosphate receptor 0.1304 0.6079 0.7142
Echinococcus granulosus cytohesin 1 0.0097 0.0327 0.039
Loa Loa (eye worm) hypothetical protein 0.0087 0.0282 0.03
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.097 0.449 1
Onchocerca volvulus 0.0141 0.0537 0.474
Schistosoma mansoni guanyl-nucleotide exchange factor 0.0097 0.0327 0.017
Plasmodium vivax thioredoxin reductase, putative 0.0067 0.0186 1
Plasmodium vivax glutathione reductase, putative 0.0067 0.0186 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0067 0.0186 0.5
Brugia malayi Thioredoxin reductase 0.0067 0.0186 0.0186
Loa Loa (eye worm) hypothetical protein 0.0246 0.104 0.1401
Echinococcus multilocularis stromal cell derived factor 2 0.018 0.0725 0.1497
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.018 0.0725 0.0653
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0087 0.0282 0.044
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.0047 0.0088 0.0018
Trichomonas vaginalis mannosyltransferase 1, putative 0.018 0.0725 0.5
Echinococcus multilocularis ryanodine receptor 44f 0.0638 0.2908 0.756

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.67 uM Evaluated for inhibition of [125I]-CCK-8S binding to cholecystokinin CCK-B receptor from mouse brain membranes at a concentration of 10 microM (in vitro) ChEMBL. 1635055
IC50 (binding) = 0.67 uM Inhibition of [125I]-CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes. ChEMBL. 2016728
IC50 (binding) = 0.67 uM Evaluated for inhibition of [125I]-CCK-8S binding to cholecystokinin CCK-B receptor from mouse brain membranes at a concentration of 10 microM (in vitro) ChEMBL. 1635055
IC50 (binding) = 0.67 uM Inhibition of [125I]-CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes. ChEMBL. 2016728

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.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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