Detailed information for compound 1447664

Basic information

Technical information
  • TDR Targets ID: 1447664
  • Name: 2-[6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]- 4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyeth yl)butanamide
  • MW: 501.595 | Formula: C25H31N3O6S
  • H donors: 1 H acceptors: 2 LogP: 3.35 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCCNC(=O)C(Sc1nc2cc(OC)c(cc2c(=O)n1Cc1ccc(cc1)OC)OC)CC
  • InChi: 1S/C25H31N3O6S/c1-6-22(23(29)26-11-12-31-2)35-25-27-19-14-21(34-5)20(33-4)13-18(19)24(30)28(25)15-16-7-9-17(32-3)10-8-16/h7-10,13-14,22H,6,11-12,15H2,1-5H3,(H,26,29)
  • InChiKey: YQSJMNDKZAFEKG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-quinazolin-2-yl]sulfanyl-N-(2-methoxyethyl)butanamide
  • 2-[[6,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-2-quinazolinyl]thio]-N-(2-methoxyethyl)butanamide
  • 2-[[4-keto-6,7-dimethoxy-3-(4-methoxybenzyl)quinazolin-2-yl]thio]-N-(2-methoxyethyl)butyramide
  • SMR000310775
  • 2-{[6,7-dimethoxy-3-(4-methoxybenzyl)-4-oxo-3,4-dihydroquinazolin-2-yl]thio}-N-(2-methoxyethyl)butanamide
  • K284-6064
  • NCGC00138765-01
  • MLS000621848

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau 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
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
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
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.7631 1
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1265 1 0.5
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1265 1 0.5
Echinococcus granulosus microtubule associated protein 2 0.0833 0.6419 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.6419 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0616 0.4615 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1265 1 0.5
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1265 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0 0.5
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.1265 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0 0.5
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1265 1 0.5
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1265 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.1961 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 18.526 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) 19.9526 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) 25.1189 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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